
 CHEMBL314335

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.0765   -0.2008   -2.7148 C   0  0  0  0  0
    3.1967    0.1399   -1.5438 C   0  0  0  0  0
    1.9736   -0.0221   -1.6047 O   0  0  0  0  0
    3.7250    0.6172   -0.3833 N   0  0  0  0  0
    5.0418    0.9301   -0.1533 C   0  0  0  0  0
    6.0375    0.9156   -1.0078 N   0  0  0  0  0
    7.1377    1.2979   -0.2738 C   0  0  0  0  0
    6.8605    1.5535    1.0143 N   0  0  0  0  0
    5.5329    1.3218    1.0717 N   0  0  0  0  0
    4.8649    1.3348    2.3658 C   0  0  0  0  0
    3.6695    2.2535    2.4012 C   0  0  0  0  0
    3.8121    3.6266    2.1523 C   0  0  0  0  0
    2.6967    4.4644    2.1564 C   0  0  0  0  0
    1.4308    3.9418    2.4138 C   0  0  0  0  0
    1.2793    2.5834    2.6825 C   0  0  0  0  0
    2.3930    1.7435    2.6867 C   0  0  0  0  0
    8.4746    1.3750   -0.8546 C   0  0  0  0  0
    8.6579    1.2044   -2.2350 C   0  0  0  0  0
    9.9369    1.2586   -2.7958 C   0  0  0  0  0
   11.0467    1.4814   -1.9827 C   0  0  0  0  0
   10.8795    1.6548   -0.6100 C   0  0  0  0  0
    9.6005    1.6041   -0.0494 C   0  0  0  0  0
    4.9177   -0.8265   -2.4061 H   0  0  0  0  0
    4.4249    0.7138   -3.2005 H   0  0  0  0  0
    3.4938   -0.7794   -3.4394 H   0  0  0  0  0
    3.0325    0.7937    0.3296 H   0  0  0  0  0
    5.5888    1.6464    3.1280 H   0  0  0  0  0
    4.5847    0.2964    2.5784 H   0  0  0  0  0
    4.7929    4.0540    1.9458 H   0  0  0  0  0
    2.8140    5.5265    1.9544 H   0  0  0  0  0
    0.5617    4.5950    2.4080 H   0  0  0  0  0
    0.2903    2.1788    2.8866 H   0  0  0  0  0
    2.2487    0.6866    2.9043 H   0  0  0  0  0
    7.8018    1.0266   -2.8828 H   0  0  0  0  0
   10.0649    1.1243   -3.8668 H   0  0  0  0  0
   12.0417    1.5195   -2.4186 H   0  0  0  0  0
   11.7435    1.8273    0.0264 H   0  0  0  0  0
    9.4874    1.7380    1.0247 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314335

>  <PubChem CID>
44318818

>  <Formula>
C17H16N4O

>  <Molecular Weight>
292.342000

>  <IUPAC Name>
N-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)acetamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NC1=NC(=NN1CC2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(=O)NC1=NC(=NN1CC2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H16N4O/c1-13(22)18-17-19-16(15-10-6-3-7-11-15)20-21(17)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,18,19,20,22)

>  <InChI Key>
BGFILYKMWGEQPO-UHFFFAOYSA-N

