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Showing metabocard for 3-Methyl-1,2,4-triazolo[3,4-A]phthalazine (HMDB0245939)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:04 UTC
Update Date2021-09-26 22:54:41 UTC
HMDB IDHMDB0245939
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methyl-1,2,4-triazolo[3,4-A]phthalazine
Description3-Methyl-1,2,4-triazolo[3,4-A]phthalazine 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 a significant number of articles have been published on 3-Methyl-1,2,4-triazolo[3,4-A]phthalazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methyl-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-Methyl-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

  Mrv1533004251505512D          

 14 16  0  0  0  0            999 V2000
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 N   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
  2 14  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
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3D MOL for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

HMDB0245939
     RDKit          3D
3-Methyl-1,2,4-triazolo[3,4-A]phthalazine
 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9919    0.1089   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    0.6382   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    1.9484    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    2.0546    0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.8348    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.4113    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.3059    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.8657    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.4771    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.3669   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.9195   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -1.8077   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.3522   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.0496   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.9035   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.7033   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -0.2274    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    2.3716    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.5777    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -0.8118    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.4354   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.8696   -0.2945 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 14  5  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

  Mrv1533004251505512D          

 14 16  0  0  0  0            999 V2000
   -0.3781   -2.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   -2.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551   -1.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -3.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -3.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531   -2.5852    0.0000 N   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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
  2 14  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245939

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C2N1N=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3

> <INCHI_KEY>
HAADZFBBHXCGLW-UHFFFAOYSA-N

> <FORMULA>
C10H8N4

> <MOLECULAR_WEIGHT>
184.202

> <EXACT_MASS>
184.074896274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.01141776465329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.8050624479999997

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6697730179121455

> <JCHEM_POLAR_SURFACE_AREA>
43.08

> <JCHEM_REFRACTIVITY>
64.8807

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyltriazolophthalazine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

HMDB0245939
     RDKit          3D
3-Methyl-1,2,4-triazolo[3,4-A]phthalazine
 22 24  0  0  0  0  0  0  0  0999 V2000
    3.9919    0.1089   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    0.6382   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    1.9484    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930    2.0546    0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643    0.8348    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.4113    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.3059    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    0.8657    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.4771    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145   -1.3669   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -0.9195   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -1.8077   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.3522   -0.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669   -0.0496   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.9035   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.7033   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -0.2274    0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    2.3716    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    1.5777    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -0.8118    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.4354   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.8696   -0.2945 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  2  1  0
 14  5  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.706  -5.453   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.470  -4.459   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.357  -2.923   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.783  -2.341   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.777  -3.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.316  -3.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.128  -2.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.667  -2.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.395  -3.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.584  -4.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.044  -4.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.233  -6.231   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.694  -6.183   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.966  -4.826   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

COMPND    HMDB0245939
HETATM    1  C1  UNL     1       3.992   0.109  -0.206  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.615   0.638  -0.087  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.317   1.948   0.057  1.00  0.00           N  
HETATM    4  N2  UNL     1       0.993   2.055   0.131  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.464   0.835   0.036  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.844   0.411   0.057  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.877   1.306   0.195  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.184   0.866   0.214  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.457  -0.477   0.094  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.414  -1.367  -0.044  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.123  -0.920  -0.062  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.090  -1.808  -0.199  1.00  0.00           C  
HETATM   13  N3  UNL     1       1.191  -1.352  -0.216  1.00  0.00           N  
HETATM   14  N4  UNL     1       1.467  -0.050  -0.100  1.00  0.00           N  
HETATM   15  H1  UNL     1       4.690   0.903  -0.527  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.081  -0.703  -0.961  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.333  -0.227   0.805  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.703   2.372   0.292  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.007   1.578   0.324  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.506  -0.812   0.112  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.645  -2.435  -0.139  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.293  -2.870  -0.295  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   14
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   13   13   22
CONECT   13   14
END
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SMILES for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

CC1=NN=C2N1N=CC1=CC=CC=C21
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INCHI for HMDB0245939 (3-Methyl-1,2,4-triazolo[3,4-A]phthalazine)

InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methyl-S-triazolo[3,4-a]phthalazineChEBI
3-MethyltriazolophthalazineChEBI
3-Methyltriazolo(3,4-a)phthalazineHMDB
3-Methyl-S-triazolo(3,4-a)phthalazineHMDB
Chemical FormulaC10H8N4
Average Molecular Weight184.202
Monoisotopic Molecular Weight184.074896274
IUPAC Name3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
Traditional Name3-methyltriazolophthalazine
CAS Registry NumberNot Available
SMILES
CC1=NN=C2N1N=CC1=CC=CC=C21
InChI Identifier
InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3
InChI KeyHAADZFBBHXCGLW-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct Parent1,2,4-triazolo[3,4-a]phthalazines
Alternative Parents
Substituents
  • 1,2,4-triazolo[3,4-a]phthalazine
  • Benzenoid
  • Pyridazine
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID87858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97339
PDB IDNot Available
ChEBI ID60480
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]