
 CHEMBL1688939

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.9270   -2.2801    2.2988 C   0  0  0  0  0
    0.1165   -1.4908    2.7784 C   0  0  0  0  0
    1.0584   -0.9630    1.8936 C   0  0  0  0  0
    0.9671   -1.2213    0.5167 C   0  0  0  0  0
   -0.0862   -2.0219    0.0483 C   0  0  0  0  0
   -1.0283   -2.5459    0.9346 C   0  0  0  0  0
    1.9812   -0.6517   -0.4440 C   0  0  0  0  0
    3.0352   -1.6839   -0.6005 C   0  0  0  0  0
    4.1507   -1.9331    0.1736 C   0  0  0  0  0
    4.7614   -2.9775   -0.4521 N   0  0  0  0  0
    4.1039   -3.3274   -1.5740 N   0  0  0  0  0
    3.0319   -2.5523   -1.6642 N   0  0  0  0  0
    5.9677   -3.6638   -0.0410 C   0  0  0  0  0
    5.9696   -5.1740   -0.2914 C   0  0  0  0  0
    4.9023   -5.8934    0.4571 C   0  0  0  0  0
    4.8989   -6.5816    1.6506 C   0  0  0  0  0
    3.6510   -7.0814    1.9211 N   0  0  0  0  0
    2.8980   -6.7059    0.9135 C   0  0  0  0  0
    3.6070   -5.9815    0.0007 N   0  0  0  0  0
   -1.6591   -2.6915    2.9883 H   0  0  0  0  0
    0.1972   -1.2877    3.8431 H   0  0  0  0  0
    1.8664   -0.3499    2.2862 H   0  0  0  0  0
   -0.1737   -2.2447   -1.0138 H   0  0  0  0  0
   -1.8402   -3.1644    0.5603 H   0  0  0  0  0
    2.4009    0.2839   -0.0566 H   0  0  0  0  0
    1.5112   -0.4174   -1.4061 H   0  0  0  0  0
    4.5302   -1.4824    1.0780 H   0  0  0  0  0
    6.1153   -3.4562    1.0252 H   0  0  0  0  0
    6.7897   -3.1949   -0.5934 H   0  0  0  0  0
    6.9455   -5.5749    0.0108 H   0  0  0  0  0
    5.8726   -5.3854   -1.3642 H   0  0  0  0  0
    5.7242   -6.7461    2.3299 H   0  0  0  0  0
    1.8456   -6.9202    0.7907 H   0  0  0  0  0
    3.2392   -5.5505   -0.8414 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  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1688939

>  <PubChem CID>
51354008

>  <Formula>
C14H15N5

>  <Molecular Weight>
253.309000

>  <IUPAC Name>
4-benzyl-1-[2-(1H-imidazol-5-yl)ethyl]triazole

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2=CN(N=N2)CCC3=CN=CN3

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2=CN(N=N2)CCC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C14H15N5/c1-2-4-12(5-3-1)8-14-10-19(18-17-14)7-6-13-9-15-11-16-13/h1-5,9-11H,6-8H2,(H,15,16)

>  <InChI Key>
ALQGNVPKKTWRPO-UHFFFAOYSA-N

