
 CHEMBL309253

 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.8538    1.1840    1.2376 C   0  0  0  0  0
   -1.4620   -0.0662    1.1812 C   0  0  0  0  0
   -0.7552   -1.1613    0.6825 C   0  0  0  0  0
    0.5676   -1.0140    0.2435 C   0  0  0  0  0
    1.1883    0.2414    0.3051 C   0  0  0  0  0
    0.4624    1.3388    0.7988 C   0  0  0  0  0
    2.5858    0.4953   -0.1224 C   0  0  0  0  0
    2.9854    1.6818   -0.5099 N   0  0  0  0  0
    4.3100    1.5318   -0.8776 C   0  0  0  0  0
    5.3214    2.7754   -1.3481 S   0  0  0  0  0
    4.6479    0.1850   -0.7892 N   0  0  0  0  0
    3.5752   -0.4645   -0.1424 N   0  0  0  0  0
    5.9855   -0.3628   -0.6028 C   0  0  0  0  0
    6.0830   -1.8061   -1.0361 C   0  0  0  0  0
    5.9705   -2.8451   -0.1001 C   0  0  0  0  0
    6.0398   -4.1742   -0.5179 C   0  0  0  0  0
    6.2195   -4.4848   -1.8641 C   0  0  0  0  0
    6.3250   -3.4587   -2.8026 C   0  0  0  0  0
    6.2516   -2.1264   -2.3919 C   0  0  0  0  0
    5.8958   -5.4401    0.6387 Cl  0  0  0  0  0
    1.3294   -2.4245   -0.4064 Cl  0  0  0  0  0
   -1.4013    2.0416    1.6216 H   0  0  0  0  0
   -2.4889   -0.1881    1.5187 H   0  0  0  0  0
   -1.2476   -2.1305    0.6309 H   0  0  0  0  0
    0.9244    2.3239    0.8512 H   0  0  0  0  0
    3.3083   -1.3588   -0.5567 H   0  0  0  0  0
    6.2543   -0.2499    0.4549 H   0  0  0  0  0
    6.7145    0.2285   -1.1674 H   0  0  0  0  0
    5.8247   -2.6181    0.9537 H   0  0  0  0  0
    6.2765   -5.5207   -2.1883 H   0  0  0  0  0
    6.4629   -3.6963   -3.8547 H   0  0  0  0  0
    6.3282   -1.3356   -3.1369 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  2  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL309253

>  <PubChem CID>
9927727

>  <Formula>
C15H11Cl2N3S

>  <Molecular Weight>
336.234000

>  <IUPAC Name>
5-(2-chlorophenyl)-2-[(3-chlorophenyl)methyl]-1H-1,2,4-triazole-3-thione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1=CC=C(C(=C1)C2=NC(=S)N(N2)CC3=CC(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C2=NC(=S)N(N2)CC3=CC(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C15H11Cl2N3S/c16-11-5-3-4-10(8-11)9-20-15(21)18-14(19-20)12-6-1-2-7-13(12)17/h1-8H,9H2,(H,18,19,21)

>  <InChI Key>
BVVNOWWRISDJKJ-UHFFFAOYSA-N

