3D structure for 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole (DB08470)

12195517
  -OEChem-10051721213D

28 30  0     0  0  0  0  0  0999 V2000
    6.0731   -0.8176    0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    1.7919   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.3175   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    1.8364    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    0.5083   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0603    0.1663   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    0.5351    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -1.1735   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278    1.1730   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8417    0.9495    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238   -1.3238   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8071   -1.5057    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    0.8409    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -0.4985    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    0.4773    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016   -0.8953    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    2.6675    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -1.9769   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    2.2290   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.0257    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -2.0509   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112   -2.5482    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347    1.6243    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9841    1.1782    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -2.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4235   -1.2629    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08470

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C1=NN=C(N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)

> <INCHI_KEY>
KMGPJKOKSYGMJD-UHFFFAOYSA-N

> <FORMULA>
C14H10FN3

> <MOLECULAR_WEIGHT>
239.2477

> <EXACT_MASS>
239.08587554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0032953819203962956

> <JCHEM_AVERAGE_POLARIZABILITY>
24.691290784122117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.086566567666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478309634953758

> <JCHEM_PKA_STRONGEST_BASIC>
2.2516059716711343

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
89.64860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 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 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole (DB08470)

Structure for 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole (DB08470)