
 CHEMBL314498

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.9196    1.5275   -4.2500 C   0  0  0  0  0
    3.9176    1.8338   -3.3266 C   0  0  0  0  0
    3.8596    1.3086   -2.0347 C   0  0  0  0  0
    2.7965    0.4775   -1.6514 C   0  0  0  0  0
    1.8088    0.1611   -2.5946 C   0  0  0  0  0
    1.8679    0.6884   -3.8858 C   0  0  0  0  0
    2.7314   -0.0884   -0.2539 C   0  0  0  0  0
    3.4324   -1.3414   -0.1325 N   0  0  0  0  0
    4.7774   -1.4990    0.1757 C   0  0  0  0  0
    5.6110   -0.6446    0.4271 O   0  0  0  0  0
    4.9959   -2.8455    0.1573 N   0  0  0  0  0
    3.8079   -3.4245   -0.1544 C   0  0  0  0  0
    2.8391   -2.5710   -0.3401 N   0  0  0  0  0
    3.6728   -4.8918   -0.2551 C   0  0  0  0  0
    2.4194   -5.4266   -0.5825 C   0  0  0  0  0
    2.2442   -6.8086   -0.6806 C   0  0  0  0  0
    3.3191   -7.6651   -0.4525 C   0  0  0  0  0
    4.5695   -7.1420   -0.1269 C   0  0  0  0  0
    4.7493   -5.7590   -0.0276 C   0  0  0  0  0
    2.9655    1.9369   -5.2555 H   0  0  0  0  0
    4.7440    2.4792   -3.6123 H   0  0  0  0  0
    4.6516    1.5468   -1.3266 H   0  0  0  0  0
    0.9906   -0.5037   -2.3256 H   0  0  0  0  0
    1.0951    0.4406   -4.6085 H   0  0  0  0  0
    1.6896   -0.2379    0.0530 H   0  0  0  0  0
    3.1711    0.6282    0.4504 H   0  0  0  0  0
    5.8917   -3.2537    0.3469 H   0  0  0  0  0
    1.5702   -4.7703   -0.7628 H   0  0  0  0  0
    1.2681   -7.2147   -0.9346 H   0  0  0  0  0
    3.1821   -8.7412   -0.5285 H   0  0  0  0  0
    5.4064   -7.8135    0.0507 H   0  0  0  0  0
    5.7365   -5.3911    0.2291 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  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>
CHEMBL314498

>  <PubChem CID>
135512474

>  <Formula>
C15H13N3O

>  <Molecular Weight>
251.289000

>  <IUPAC Name>
2-benzyl-5-phenyl-4H-1,2,4-triazol-3-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CN2C(=O)NC(=N2)C3=CC=CC=C3

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN2C(=O)NC(=N2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H13N3O/c19-15-16-14(13-9-5-2-6-10-13)17-18(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H,16,17,19)

>  <InChI Key>
CAGAOLNKGNVJBS-UHFFFAOYSA-N

