3D structure for S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE (DB07743)

2822496
  -OEChem-10051721083D

33 35  0     0  0  0  0  0  0999 V2000
    2.8536   -2.4334    0.4130 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494    2.9477    0.2620 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023    2.4718    0.7747 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    2.5473   -1.3120 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.9529    0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -0.7812    1.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -0.2909   -0.3510 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7943    0.1311    0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.5116   -0.2500 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652   -1.6140    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9466    0.6798   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -2.3292   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.2563   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -2.0924   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -1.1755    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.4700    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    2.1114   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    0.4070   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    1.4488   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -0.0640    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.6706   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1348    2.0198   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5870    0.5068    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9922    1.5487    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736   -0.1782   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -2.9490   -1.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139   -2.4891   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -0.2045   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    1.8270   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231   -0.8755    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505    2.8311   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2548    0.1401    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9753    1.9932    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  2  0  0  0  0
 20 30  1  0  0  0  0
 21 25  3  0  0  0  0
 22 24  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07743

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

> <INCHI_KEY>
VNGWUVBXUIDQTK-UHFFFAOYSA-N

> <FORMULA>
C16H8F3N3O2S

> <MOLECULAR_WEIGHT>
363.314

> <EXACT_MASS>
363.02893182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9667322791467627

> <JCHEM_AVERAGE_POLARIZABILITY>
33.503122096882734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.071274554666667

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.536937529952607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4566639493371331

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
82.50440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE (DB07743)

Structure for S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE (DB07743)