
 CHEMBL596676

 44 45  0  0  0  0  0  0  0  0999 V2000
    0.7678    0.6673   -0.6681 C   0  0  0  0  0
    2.1815    0.3843   -0.2038 C   0  0  0  0  0
    2.9818    1.5387   -0.4667 O   0  0  0  0  0
    4.3655    1.3601   -0.0882 C   0  0  0  0  0
    5.0427    0.6979   -1.2807 C   0  0  0  0  0
    5.0302    1.3003   -2.5505 C   0  0  0  0  0
    5.5511    0.6319   -3.6613 C   0  0  0  0  0
    6.0832   -0.6463   -3.5140 C   0  0  0  0  0
    6.1125   -1.2562   -2.2626 C   0  0  0  0  0
    5.5979   -0.5860   -1.1495 C   0  0  0  0  0
    6.6844   -1.4862   -4.8897 Cl  0  0  0  0  0
    4.9558    2.7525    0.3158 C   0  0  0  0  0
    4.0870    3.3641    1.3184 N   0  0  0  0  0
    4.0045    3.0871    2.6489 C   0  0  0  0  0
    3.0705    3.8329    3.1926 N   0  0  0  0  0
    2.5048    4.5909    2.1935 N   0  0  0  0  0
    3.1104    4.2836    1.0694 C   0  0  0  0  0
    6.7116    2.5898    0.8958 S   0  0  0  0  0
    7.3569    4.3339    0.9335 C   0  0  0  0  0
    7.2787    4.9878   -0.4505 C   0  0  0  0  0
    6.6496    5.2054    1.9768 C   0  0  0  0  0
    8.8378    4.2113    1.3417 C   0  0  0  0  0
    0.1199   -0.1954   -0.4888 H   0  0  0  0  0
    0.7542    0.9036   -1.7371 H   0  0  0  0  0
    0.3560    1.5350   -0.1428 H   0  0  0  0  0
    2.5766   -0.4838   -0.7413 H   0  0  0  0  0
    2.1843    0.1730    0.8711 H   0  0  0  0  0
    4.4084    0.6991    0.7894 H   0  0  0  0  0
    4.5733    2.2772   -2.6946 H   0  0  0  0  0
    5.5158    1.1031   -4.6401 H   0  0  0  0  0
    6.5167   -2.2590   -2.1498 H   0  0  0  0  0
    5.6077   -1.0896   -0.1847 H   0  0  0  0  0
    4.9364    3.4143   -0.5557 H   0  0  0  0  0
    4.6296    2.3743    3.1678 H   0  0  0  0  0
    2.8813    4.6797    0.0910 H   0  0  0  0  0
    7.7804    4.3839   -1.2142 H   0  0  0  0  0
    7.7693    5.9689   -0.4392 H   0  0  0  0  0
    6.2462    5.1600   -0.7687 H   0  0  0  0  0
    6.5968    4.7128    2.9540 H   0  0  0  0  0
    5.6405    5.4849    1.6660 H   0  0  0  0  0
    7.1897    6.1490    2.1234 H   0  0  0  0  0
    8.9496    3.7552    2.3332 H   0  0  0  0  0
    9.3122    5.1993    1.3899 H   0  0  0  0  0
    9.4129    3.6150    0.6236 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
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 13 17  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 17 35  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
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 21 39  1  0  0  0
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 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL596676

>  <PubChem CID>
46230903

>  <Formula>
C16H22ClN3OS

>  <Molecular Weight>
339.882000

>  <IUPAC Name>
4-[1-tert-butylsulfanyl-2-(4-chlorophenyl)-2-ethoxyethyl]-1,2,4-triazole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(C1=CC=C(C=C1)Cl)C(N2C=NN=C2)SC(C)(C)C

>  <Isomeric SMILES>
CCOC(C1=CC=C(C=C1)Cl)C(N2C=NN=C2)SC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C16H22ClN3OS/c1-5-21-14(12-6-8-13(17)9-7-12)15(22-16(2,3)4)20-10-18-19-11-20/h6-11,14-15H,5H2,1-4H3

>  <InChI Key>
BNTABTHNDACXMC-UHFFFAOYSA-N

