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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:40:40 UTC

Update Date

2021-09-26 22:54:11 UTC

HMDB ID

HMDB0245619

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine

Description

215874-86-5, also known as ALPHA5IA CPD, belongs to the class of organic compounds known as 1,2,4-triazolo[3,4-a]phthalazines. These are aromatic heteropolycyclic compounds containing a 1,2,4-triazole fused to and sharing a nitrogen atom with the diazine ring of a phthalazine moiety. Based on a literature review very few articles have been published on 215874-86-5. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(5-methylisoxazol-3-yl)-6-[(1-methyl-1h-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112100402D          

 27 31  0  0  0  0            999 V2000
    5.1294   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -4.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -4.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -5.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0245619
     RDKit          3D
3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]t...
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.3955    0.3217    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    0.1860    3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    0.2191    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    0.0616    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.0322   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.1489   -1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.0698   -2.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.1022   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.2385   -3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.2217   -4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.3647   -5.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.5282   -4.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.5499   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.4032   -2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.4185   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.5892   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.6097    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.7958    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951    0.2280    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.3241    1.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    0.4343    1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.6361    1.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.9381    1.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.2808   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -0.1240   -0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -0.0583    2.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.0175    3.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -0.1190    3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.4069    4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.1227    5.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.3419    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.0920   -4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.3518   -6.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.6437   -5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.6769   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.4210    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.3397    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    1.2793    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -0.1945    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    0.7451    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    1.3551    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  2  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25  5  1  0
 25  8  1  0
 14  9  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
M  END


  Mrv1652309112100402D          

 27 31  0  0  0  0            999 V2000
    5.1294   -2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -1.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0308   -0.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -3.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -4.4590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -4.0690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135   -5.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245619

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C=C(COC2=NN3C(=NN=C3C3=CC=CC=C23)C2=NOC(C)=C2)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3

> <INCHI_KEY>
NZMJFRXKGUCYNP-UHFFFAOYSA-N

> <FORMULA>
C17H14N8O2

> <MOLECULAR_WEIGHT>
362.353

> <EXACT_MASS>
362.123971723

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.956576122732656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-1H-1,2,3-triazole

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.9464405033333327

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.7550454851589508

> <JCHEM_POLAR_SURFACE_AREA>
109.05000000000001

> <JCHEM_REFRACTIVITY>
129.8888

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Α5IA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245619
     RDKit          3D
3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]t...
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.3955    0.3217    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    0.1860    3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    0.2191    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    0.0616    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.0322   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.1489   -1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.0698   -2.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.1022   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.2385   -3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.2217   -4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.3647   -5.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.5282   -4.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.5499   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.4032   -2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.4185   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.5892   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.6097    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.7958    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951    0.2280    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.3241    1.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    0.4343    1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.6361    1.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.9381    1.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.2808   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -0.1240   -0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -0.0583    2.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.0175    3.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -0.1190    3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.4069    4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.1227    5.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.3419    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.0920   -4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.3518   -6.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.6437   -5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.6769   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.4210    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.3397    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    1.2793    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -0.1945    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    0.7451    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    1.3551    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  2  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25  5  1  0
 25  8  1  0
 14  9  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.575  -4.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.208  -3.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.782  -2.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.391  -0.703   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      10.202  -2.012   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.832   1.460   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       5.406   2.042   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.223  -0.443   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.495  -1.800   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.228  -3.205   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.040  -4.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.312  -5.871   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.982  -7.258   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.870  -8.323   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.513  -7.595   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.786  -6.080   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.079  -9.849   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   10                                                  
CONECT   20   13   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0245619
HETATM    1  C1  UNL     1       5.395   0.322   4.267  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.348   0.186   3.229  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.589   0.219   1.850  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.377   0.062   1.218  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.139   0.032  -0.220  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.024   0.149  -1.224  1.00  0.00           N  
HETATM    7  N2  UNL     1       3.407   0.070  -2.391  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.093  -0.102  -2.171  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.041  -0.239  -3.047  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.158  -0.222  -4.419  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.056  -0.365  -5.249  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.191  -0.528  -4.692  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.345  -0.550  -3.301  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.215  -0.403  -2.508  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.320  -0.418  -1.117  1.00  0.00           C  
HETATM   16  O1  UNL     1      -1.623  -0.589  -0.619  1.00  0.00           O  
HETATM   17  C14 UNL     1      -1.767  -0.610   0.787  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.189  -0.796   1.169  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.095   0.228   1.374  1.00  0.00           C  
HETATM   20  N3  UNL     1      -5.283  -0.324   1.707  1.00  0.00           N  
HETATM   21  C17 UNL     1      -6.485   0.434   1.999  1.00  0.00           C  
HETATM   22  N4  UNL     1      -5.113  -1.636   1.705  1.00  0.00           N  
HETATM   23  N5  UNL     1      -3.867  -1.938   1.386  1.00  0.00           N  
HETATM   24  N6  UNL     1       0.741  -0.281  -0.306  1.00  0.00           N  
HETATM   25  N7  UNL     1       1.937  -0.124  -0.835  1.00  0.00           N  
HETATM   26  N8  UNL     1       2.467  -0.058   2.200  1.00  0.00           N  
HETATM   27  O2  UNL     1       3.058   0.017   3.372  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.370  -0.119   3.938  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.557   1.407   4.424  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.060  -0.123   5.232  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.524   0.342   1.365  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.148  -0.092  -4.832  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.145  -0.352  -6.322  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.081  -0.644  -5.279  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.314  -0.677  -2.838  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.163  -1.421   1.249  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.363   0.340   1.245  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.860   1.279   1.277  1.00  0.00           H  
HETATM   39  H12 UNL     1      -7.396  -0.195   1.919  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.415   0.745   3.065  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.548   1.355   1.393  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   31
CONECT    4    5   26   26
CONECT    5    6    6   25
CONECT    6    7
CONECT    7    8    8
CONECT    8    9   25
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16   24   24
CONECT   16   17
CONECT   17   18   36   37
CONECT   18   19   19   23
CONECT   19   20   38
CONECT   20   21   22
CONECT   21   39   40   41
CONECT   22   23   23
CONECT   24   25
CONECT   26   27
END

HMDB0245619
     RDKit          3D
3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]t...
 41 45  0  0  0  0  0  0  0  0999 V2000
    5.3955    0.3217    4.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3476    0.1860    3.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    0.2191    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    0.0616    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.0322   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.1489   -1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.0698   -2.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927   -0.1022   -2.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411   -0.2385   -3.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.2217   -4.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -0.3647   -5.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1914   -0.5282   -4.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -0.5499   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.4032   -2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.4185   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -0.5892   -0.6187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -0.6097    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.7958    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951    0.2280    1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -0.3241    1.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4852    0.4343    1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1131   -1.6361    1.7052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671   -1.9381    1.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.2808   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373   -0.1240   -0.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -0.0583    2.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.0175    3.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3699   -0.1190    3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571    1.4069    4.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0601   -0.1227    5.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.3419    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -0.0920   -4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -0.3518   -6.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.6437   -5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.6769   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.4210    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628    0.3397    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601    1.2793    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3961   -0.1945    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    0.7451    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5481    1.3551    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 15 24  2  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25  5  1  0
 25  8  1  0
 14  9  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 17 36  1  0
 17 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(5-Methylisoxazol-3-yl)-6-((1-methyl-1,2,3-triazol-4-yl)methyloxy)-1,2,4-triazolo(3,4-a)phthalazine	MeSH
alpha5IA CPD	MeSH

Chemical Formula

C₁₇H₁₄N₈O₂

Average Molecular Weight

362.353

Monoisotopic Molecular Weight

362.123971723

IUPAC Name

1-methyl-4-({[3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy}methyl)-1H-1,2,3-triazole

Traditional Name

Α5IA

CAS Registry Number

Not Available

SMILES

CN1C=C(COC2=NN3C(=NN=C3C3=CC=CC=C23)C2=NOC(C)=C2)N=N1

InChI Identifier

InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3

InChI Key

NZMJFRXKGUCYNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-triazolo[3,4-a]phthalazines. These are aromatic heteropolycyclic compounds containing a 1,2,4-triazole fused to and sharing a nitrogen atom with the diazine ring of a phthalazine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

1,2,4-triazolo[3,4-a]phthalazines

Alternative Parents

Substituents

1,2,4-triazolo[3,4-a]phthalazine
Phthalazinone
Alkyl aryl ether
Benzenoid
Pyridazine
Azole
Isoxazole
Heteroaromatic compound
1,2,4-triazole
1,2,3-triazole
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.14	ALOGPS
logP	1.95	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Basic)	0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.89 m³·mol⁻¹	ChemAxon
Polarizability	36.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.957	30932474
DeepCCS	[M+Na]+	195.253	30932474
AllCCS	[M+H]+	185.5	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	185.9	32859911
AllCCS	[M+Na-2H]-	185.2	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine	CN1C=C(COC2=NN3C(=NN=C3C3=CC=CC=C23)C2=NOC(C)=C2)N=N1	3774.6	Standard polar	33892256
3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine	CN1C=C(COC2=NN3C(=NN=C3C3=CC=CC=C23)C2=NOC(C)=C2)N=N1	3414.4	Standard non polar	33892256
3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine	CN1C=C(COC2=NN3C(=NN=C3C3=CC=CC=C23)C2=NOC(C)=C2)N=N1	3600.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-9362000000-016d5024ca4cdbb18e52	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 10V, Positive-QTOF	splash10-03di-0009000000-a56d07d28bfad52561c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 20V, Positive-QTOF	splash10-03di-0009000000-4f93ecba0d63cfb1fcc6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 40V, Positive-QTOF	splash10-0a4l-3294000000-ca211fbeb4d66239110f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 10V, Negative-QTOF	splash10-03di-0009000000-386a05fb1bb0db046913	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 20V, Negative-QTOF	splash10-0ik9-0019000000-c55b36903c64c0ed6a5c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine 40V, Negative-QTOF	splash10-0gb9-0090000000-665678c6988488e28e9e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5293648

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918451

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine (HMDB0245619)

MOL for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

3D MOL for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

3D SDF for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

3D-SDF for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

PDB for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

3D PDB for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

SMILES for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

INCHI for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

Structure for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

3D Structure for HMDB0245619 (3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra