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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:14:13 UTC

Update Date

2021-09-26 23:17:08 UTC

HMDB ID

HMDB0259552

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-

Description

4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl- belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on 4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4h-1,2,4-triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl- 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

HMDB0259552
     RDKit          3D
4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicycl...
 42 46  0  0  0  0  0  0  0  0999 V2000
    3.5978    0.4227    1.8501 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.8351    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.8159    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    0.5551    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.1138   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -1.1384   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.4831   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -0.5742   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.0122   -3.3580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    0.7023   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.0287   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    0.7773    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.8288   -0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    1.8210   -1.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.7794   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.3556   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.3903   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.4912   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.1469    0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.0339    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.2847    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -2.2076    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.1036    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.1448    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    2.3541    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    2.4086    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.8788    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -2.4874   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    1.4106   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.0283   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -0.5149   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    1.2039   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.4445   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    0.9597   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.3114   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.8649    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -2.2326    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.9658    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -2.7975    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.1082   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.1605    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.1415    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  0
 23  2  1  0
 11  5  1  0
 19 12  1  0
 22 20  1  0
 18 16  1  0
  2 24  1  0
  3 25  1  0
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  6 27  1  0
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 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
M  END

  Mrv1652309122100142D          

 23 27  0  0  0  0            999 V2000
   -2.0204   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808   -0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -1.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5354    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505    1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    1.1350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052    2.7631    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259552

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1CC(C1)(C1=NN=C(C2CC2)N1C1CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2

> <INCHI_KEY>
OGYZYOKAXYFLIU-UHFFFAOYSA-N

> <FORMULA>
C18H19ClFN3

> <MOLECULAR_WEIGHT>
331.82

> <EXACT_MASS>
331.1251535

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.29177777398016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4,5-dicyclopropyl-4H-1,2,4-triazole

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.6320915046666657

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7661467453388155

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
99.4903

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259552
     RDKit          3D
4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicycl...
 42 46  0  0  0  0  0  0  0  0999 V2000
    3.5978    0.4227    1.8501 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.8351    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.8159    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    0.5551    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.1138   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -1.1384   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.4831   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -0.5742   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.0122   -3.3580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    0.7023   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.0287   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    0.7773    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.8288   -0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    1.8210   -1.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.7794   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.3556   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.3903   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.4912   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.1469    0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.0339    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.2847    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -2.2076    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.1036    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.1448    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    2.3541    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    2.4086    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.8788    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -2.4874   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    1.4106   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.0283   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -0.5149   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    1.2039   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.4445   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    0.9597   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.3114   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.8649    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -2.2326    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.9658    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -2.7975    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.1082   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.1605    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.1415    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  0
 23  2  1  0
 11  5  1  0
 19 12  1  0
 22 20  1  0
 18 16  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.771  -4.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.311  -4.952   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.541  -3.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.541  -2.079   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.787  -1.173   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -5.311   0.291   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.771   0.291   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.295  -1.173   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.831  -1.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.324  -1.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.800  -2.794   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.866   1.537   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.961   2.783   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.715   1.878   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.620   0.632   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       0.806   2.119   0.000  0.00  0.00           F+0
HETATM   17  C   UNK     0      -4.112   2.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.519   1.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.765   2.721   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.604   4.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.197   4.879   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.951   3.974   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -7.850   5.158   0.000  0.00  0.00          Cl+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   11                                                       
CONECT   11   10    9                                                       
CONECT   12    7   13   15   17                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   12                                                       
CONECT   16   14                                                            
CONECT   17   12   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0259552
HETATM    1  F1  UNL     1       3.598   0.423   1.850  1.00  0.00           F  
HETATM    2  C1  UNL     1       2.421   0.835   2.430  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.707   1.816   1.512  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.129   0.555   0.832  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.114   0.114  -0.162  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.638  -1.138  -0.181  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.574  -1.483  -1.164  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.979  -0.574  -2.119  1.00  0.00           C  
HETATM    9 CL1  UNL     1       5.160  -1.012  -3.358  1.00  0.00          CL  
HETATM   10  C8  UNL     1       3.444   0.702  -2.098  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.527   1.029  -1.129  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.189   0.777   0.227  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.376   1.829  -0.626  1.00  0.00           N  
HETATM   14  N2  UNL     1      -1.632   1.821  -1.032  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.245   0.779  -0.449  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.664   0.356  -0.591  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.686   1.390  -0.950  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.181   0.491  -2.028  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.351   0.147   0.320  1.00  0.00           N  
HETATM   20  C15 UNL     1      -1.563  -1.034   1.136  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.809  -2.285   0.865  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.207  -2.208   0.382  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.233  -0.104   2.144  1.00  0.00           C  
HETATM   24  H1  UNL     1       2.495   1.145   3.483  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.879   2.354   2.018  1.00  0.00           H  
HETATM   26  H3  UNL     1       2.357   2.409   0.863  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.352  -1.879   0.541  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.981  -2.487  -1.165  1.00  0.00           H  
HETATM   29  H6  UNL     1       3.762   1.411  -2.845  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.111   2.028  -1.119  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.024  -0.515  -0.031  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.729   1.204  -0.636  1.00  0.00           H  
HETATM   33  H10 UNL     1      -4.386   2.444  -0.922  1.00  0.00           H  
HETATM   34  H11 UNL     1      -3.526   0.960  -2.784  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.835  -0.311  -2.412  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.029  -0.865   2.124  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.033  -2.233   0.089  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.569  -2.966   1.687  1.00  0.00           H  
HETATM   39  H16 UNL     1      -2.983  -2.798   0.887  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.379  -2.108  -0.709  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.479  -1.161   2.221  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.456   0.141   2.896  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   12   23
CONECT    5    6    6   11
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT   10   11   11   29
CONECT   11   30
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   15   15
CONECT   15   16   19
CONECT   16   17   18   31
CONECT   17   18   32   33
CONECT   18   34   35
CONECT   19   20
CONECT   20   21   22   36
CONECT   21   22   37   38
CONECT   22   39   40
CONECT   23   41   42
END

HMDB0259552
     RDKit          3D
4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicycl...
 42 46  0  0  0  0  0  0  0  0999 V2000
    3.5978    0.4227    1.8501 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.8351    2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7066    1.8159    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    0.5551    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    0.1138   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -1.1384   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.4831   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -0.5742   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -1.0122   -3.3580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4443    0.7023   -2.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.0287   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1894    0.7773    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    1.8288   -0.6257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    1.8210   -1.0320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    0.7794   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    0.3556   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863    1.3903   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1812    0.4912   -2.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    0.1469    0.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.0339    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.2847    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -2.2076    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329   -0.1036    2.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954    1.1448    3.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    2.3541    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    2.4086    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -1.8788    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811   -2.4874   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    1.4106   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    2.0283   -1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0239   -0.5149   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286    1.2039   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.4445   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    0.9597   -2.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -0.3114   -2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.8649    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -2.2326    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -2.9658    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -2.7975    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792   -2.1082   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -1.1605    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562    0.1415    2.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  4 23  1  0
 23  2  1  0
 11  5  1  0
 19 12  1  0
 22 20  1  0
 18 16  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 20 36  1  0
 21 37  1  0
 21 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1-(4-Chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-1,2,4-triazole	HMDB

Chemical Formula

C₁₈H₁₉ClFN₃

Average Molecular Weight

331.82

Monoisotopic Molecular Weight

331.1251535

IUPAC Name

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4,5-dicyclopropyl-4H-1,2,4-triazole

Traditional Name

3-[1-(4-chlorophenyl)-3-fluorocyclobutyl]-4,5-dicyclopropyl-1,2,4-triazole

CAS Registry Number

Not Available

SMILES

FC1CC(C1)(C1=NN=C(C2CC2)N1C1CC1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2

InChI Key

OGYZYOKAXYFLIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl chloride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Azacycle
Organoheterocyclic compound
Organofluoride
Organochloride
Organohalogen compound
Alkyl fluoride
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.95	ALOGPS
logP	3.63	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	2.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.49 m³·mol⁻¹	ChemAxon
Polarizability	34.29 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.434	30932474
DeepCCS	[M-H]-	179.076	30932474
DeepCCS	[M-2H]-	213.019	30932474
DeepCCS	[M+Na]+	188.274	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-	FC1CC(C1)(C1=NN=C(C2CC2)N1C1CC1)C1=CC=C(Cl)C=C1	3054.5	Standard polar	33892256
4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-	FC1CC(C1)(C1=NN=C(C2CC2)N1C1CC1)C1=CC=C(Cl)C=C1	2495.6	Standard non polar	33892256
4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-	FC1CC(C1)(C1=NN=C(C2CC2)N1C1CC1)C1=CC=C(Cl)C=C1	2579.5	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 - 4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl- GC-MS (Non-derivatized) - 70eV, Positive	splash10-06zc-5492000000-ec8a00aa31c5a1607c6b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

7973427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9797661

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 4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl- (HMDB0259552)

MOL for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

3D MOL for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

3D SDF for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

3D-SDF for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

PDB for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

3D PDB for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

SMILES for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

INCHI for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

Structure for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

3D Structure for HMDB0259552 (4H-1,2,4-Triazole, 3-(trans-1-(4-chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra