3D structure for 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID (DB07852)

2763754
  -OEChem-10051721103D

24 25  0     0  0  0  0  0  0999 V2000
    3.3461    3.0842   -0.5488 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2094   -2.0835    0.7461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615   -0.1393    0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.8725    0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.2534   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.7089    0.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -1.2499   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.0132   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.4160   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -1.0485    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    1.2647   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -2.6526   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    0.0563    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379    1.5075   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.8059    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    0.4720    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7987    0.6962    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.0277    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    2.0807   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -2.4850   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -3.2443    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -3.2870   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    0.6612    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181    0.3168    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07852

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CZTNDZALWLHXBA-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=NC(=NN1C1=CC(Cl)=CC(Cl)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)

> <INCHI_KEY>
CZTNDZALWLHXBA-UHFFFAOYSA-N

> <FORMULA>
C10H7Cl2N3O2

> <MOLECULAR_WEIGHT>
272.087

> <EXACT_MASS>
270.991531897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999413732405238

> <JCHEM_AVERAGE_POLARIZABILITY>
24.951885310672147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.9315996353333333

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7715554753826073

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4967572220213906

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
64.5612

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID (DB07852)

Structure for 1-(3,5-DICHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID (DB07852)