
 CHEMBL3402538

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.3820    4.2716    0.4764 C   0  0  0  0  0
    3.1263    3.4638    0.7608 C   0  0  0  0  0
    2.5588    2.9013   -0.4468 N   0  0  0  0  0
    1.6666    3.5259   -1.2865 C   0  0  0  0  0
    1.4533    2.7523   -2.3289 N   0  0  0  0  0
    2.1669    1.5975   -2.1569 N   0  0  0  0  0
    2.8012    1.6651   -1.0014 C   0  0  0  0  0
    3.6246    0.5623   -0.3988 C   0  0  0  0  0
    2.7325   -0.6515   -0.1521 C   0  0  0  0  0
    4.7131    0.2705   -1.3356 N   0  0  0  0  0
    5.8841   -0.8573   -0.9764 S   0  0  0  0  0
    7.0496   -0.5046   -1.7548 O   0  0  0  0  0
    5.9385   -0.9988    0.4602 O   0  0  0  0  0
    5.2214   -2.3450   -1.6833 C   0  0  0  0  0
    4.8597   -2.3485   -3.0357 C   0  0  0  0  0
    4.3251   -3.5038   -3.6035 C   0  0  0  0  0
    4.1588   -4.6477   -2.8216 C   0  0  0  0  0
    4.5255   -4.6450   -1.4725 C   0  0  0  0  0
    5.0613   -3.4897   -0.8986 C   0  0  0  0  0
    3.4976   -6.0722   -3.5230 Cl  0  0  0  0  0
    1.0467    4.8480   -1.0427 C   0  0  0  0  0
    4.8191    4.6385    1.4100 H   0  0  0  0  0
    4.1586    5.1388   -0.1546 H   0  0  0  0  0
    5.1348    3.6695   -0.0429 H   0  0  0  0  0
    2.3664    4.0936    1.2349 H   0  0  0  0  0
    3.3389    2.6523    1.4617 H   0  0  0  0  0
    4.0627    0.8912    0.5474 H   0  0  0  0  0
    2.3809   -1.0939   -1.0914 H   0  0  0  0  0
    1.8488   -0.3746    0.4347 H   0  0  0  0  0
    3.2580   -1.4298    0.4082 H   0  0  0  0  0
    5.0047    1.0079   -1.9765 H   0  0  0  0  0
    4.9884   -1.4556   -3.6456 H   0  0  0  0  0
    4.0389   -3.5078   -4.6529 H   0  0  0  0  0
    4.3949   -5.5396   -0.8688 H   0  0  0  0  0
    5.3454   -3.4924    0.1519 H   0  0  0  0  0
    0.4208    4.8183   -0.1453 H   0  0  0  0  0
    0.4094    5.1330   -1.8857 H   0  0  0  0  0
    1.8068    5.6243   -0.9173 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3402538

>  <PubChem CID>
118729159

>  <Formula>
C13H17ClN4O2S

>  <Molecular Weight>
328.815000

>  <IUPAC Name>
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=NN=C1C(C)NS(=O)(=O)C2=CC=C(C=C2)Cl)C

>  <Isomeric SMILES>
CCN1C(=NN=C1C(C)NS(=O)(=O)C2=CC=C(C=C2)Cl)C

>  <InChI Std. ID>
InChI=1S/C13H17ClN4O2S/c1-4-18-10(3)15-16-13(18)9(2)17-21(19,20)12-7-5-11(14)6-8-12/h5-9,17H,4H2,1-3H3

>  <InChI Key>
ABBCTFWLQPQNKP-UHFFFAOYSA-N

