
 CHEMBL86276

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.0174   -1.8192    4.6836 C   0  0  0  0  0
    5.6530   -1.8759    4.4052 C   0  0  0  0  0
    5.2099   -1.9338    3.0827 C   0  0  0  0  0
    6.1305   -1.9430    2.0245 C   0  0  0  0  0
    7.5017   -1.8717    2.3178 C   0  0  0  0  0
    7.9412   -1.8150    3.6411 C   0  0  0  0  0
    5.6632   -2.0088    0.5901 C   0  0  0  0  0
    4.8748   -3.1950    0.3048 N   0  0  0  0  0
    5.2728   -4.5088    0.3099 C   0  0  0  0  0
    4.3070   -5.2483   -0.1675 N   0  0  0  0  0
    3.3015   -4.3487   -0.4547 C   0  0  0  0  0
    3.6150   -3.0737   -0.1669 N   0  0  0  0  0
    2.0265   -4.7697   -1.0304 C   0  0  0  0  0
    1.7868   -6.1251   -1.3015 C   0  0  0  0  0
    0.5730   -6.5375   -1.8576 C   0  0  0  0  0
   -0.4148   -5.5989   -2.1491 C   0  0  0  0  0
   -0.1909   -4.2488   -1.8854 C   0  0  0  0  0
    1.0232   -3.8363   -1.3288 C   0  0  0  0  0
    6.4724   -4.9427    0.7419 N   0  0  0  0  0
    7.3596   -1.7726    5.7141 H   0  0  0  0  0
    4.9317   -1.8730    5.2194 H   0  0  0  0  0
    4.1391   -1.9751    2.8844 H   0  0  0  0  0
    8.2397   -1.8627    1.5177 H   0  0  0  0  0
    9.0049   -1.7633    3.8593 H   0  0  0  0  0
    6.5071   -2.0193   -0.1101 H   0  0  0  0  0
    5.0562   -1.1245    0.3624 H   0  0  0  0  0
    2.5502   -6.8691   -1.0814 H   0  0  0  0  0
    0.4022   -7.5911   -2.0632 H   0  0  0  0  0
   -1.3585   -5.9194   -2.5827 H   0  0  0  0  0
   -0.9592   -3.5146   -2.1132 H   0  0  0  0  0
    1.1838   -2.7785   -1.1307 H   0  0  0  0  0
    6.8896   -4.4816    1.5458 H   0  0  0  0  0
    6.5310   -5.9543    0.8338 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 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 19  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  2  0  0  0
 17 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL86276

>  <PubChem CID>
15563286

>  <Formula>
C15H14N4

>  <Molecular Weight>
250.305000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C15H14N4/c16-15-17-14(13-9-5-2-6-10-13)18-19(15)11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,16,17,18)

>  <InChI Key>
BMGQCYDKLFQJFJ-UHFFFAOYSA-N

