3D structure for 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE (DB08062)

449127
  -OEChem-10051721133D

22 23  0     0  0  0  0  0  0999 V2000
    5.1497    0.5762   -0.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053    0.4045    0.2523 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.6405   -0.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    0.4914    0.1739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061   -1.5870   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.1647    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219   -0.4016    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    1.1335    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5839   -1.2340   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    1.3626    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -1.0048   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015   -0.2756    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    0.2935   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    2.0464   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.9832    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -2.2614   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264   -2.5453   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    2.3795    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367   -1.8471   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    2.6269    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887    2.5789   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348    1.9603   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=NN=C(N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)

> <INCHI_KEY>
YXVAYMRODBYXIQ-UHFFFAOYSA-N

> <FORMULA>
C9H8ClN3S

> <MOLECULAR_WEIGHT>
225.698

> <EXACT_MASS>
225.012745668

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03656179911730232

> <JCHEM_AVERAGE_POLARIZABILITY>
22.657369701214435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.8356062016666668

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.420738170066315

> <JCHEM_PKA_STRONGEST_BASIC>
1.735857424235429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.36760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-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 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE (DB08062)

Structure for 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE (DB08062)