
 CHEMBL79171

 56 60  0  0  0  0  0  0  0  0999 V2000
    0.8880    1.3890    2.2936 C   0  0  0  0  0
    1.9725    1.6675    1.2632 C   0  0  0  0  0
    3.3077    1.0526    1.6896 C   0  0  0  0  0
    4.4351    1.3716    0.7190 C   0  0  0  0  0
    4.9714    0.4707   -0.1580 C   0  0  0  0  0
    6.0782    0.9368   -0.9381 C   0  0  0  0  0
    6.8856    0.3513   -1.7989 N   0  0  0  0  0
    7.7114    1.3713   -2.1997 C   0  0  0  0  0
    7.4753    2.5567   -1.6215 N   0  0  0  0  0
    6.4342    2.2493   -0.8164 N   0  0  0  0  0
    5.8127    3.1114    0.0675 C   0  0  0  0  0
    4.8558    2.6966    0.8437 N   0  0  0  0  0
    6.3252    4.5145    0.0694 C   0  0  0  0  0
    8.7857    1.1589   -3.1904 C   0  0  0  0  0
    4.4660   -0.9589   -0.3404 C   0  0  0  0  0
    3.4707   -1.0833   -1.4773 C   0  0  0  0  0
    3.8883   -0.9249   -2.8054 C   0  0  0  0  0
    2.9640   -0.9257   -3.8512 C   0  0  0  0  0
    1.5965   -1.1056   -3.6033 C   0  0  0  0  0
    1.1888   -1.3325   -2.2796 C   0  0  0  0  0
    2.1126   -1.3121   -1.2273 C   0  0  0  0  0
    0.6284   -1.0398   -4.7134 C   0  0  0  0  0
    0.7047   -2.0266   -5.7211 C   0  0  0  0  0
   -0.1688   -2.0314   -6.8096 C   0  0  0  0  0
   -1.1477   -1.0526   -6.9131 C   0  0  0  0  0
   -1.2479   -0.0683   -5.9300 C   0  0  0  0  0
   -0.3654   -0.0377   -4.8297 C   0  0  0  0  0
   -0.5104    1.0562   -3.8706 C   0  0  0  0  0
   -1.6875    1.6390   -3.5671 N   0  0  0  0  0
   -1.2755    2.5618   -2.6869 N   0  0  0  0  0
    0.0365    2.6020   -2.4450 N   0  0  0  0  0
    0.5435    1.6458   -3.2094 N   0  0  0  0  0
   -0.0668    1.8103    1.9644 H   0  0  0  0  0
    1.1422    1.8391    3.2590 H   0  0  0  0  0
    0.7526    0.3129    2.4423 H   0  0  0  0  0
    2.0718    2.7520    1.1379 H   0  0  0  0  0
    1.6622    1.2603    0.2948 H   0  0  0  0  0
    3.1810   -0.0222    1.8402 H   0  0  0  0  0
    3.5881    1.4435    2.6775 H   0  0  0  0  0
    5.7509    5.1200    0.7768 H   0  0  0  0  0
    6.2218    4.9557   -0.9265 H   0  0  0  0  0
    7.3769    4.5325    0.3687 H   0  0  0  0  0
    9.2482    2.1040   -3.4917 H   0  0  0  0  0
    8.3848    0.6752   -4.0866 H   0  0  0  0  0
    9.5636    0.5139   -2.7705 H   0  0  0  0  0
    4.0372   -1.3654    0.5804 H   0  0  0  0  0
    5.3158   -1.6233   -0.5496 H   0  0  0  0  0
    4.9384   -0.7661   -3.0398 H   0  0  0  0  0
    3.3196   -0.7510   -4.8646 H   0  0  0  0  0
    0.1369   -1.4943   -2.0539 H   0  0  0  0  0
    1.7536   -1.4510   -0.2104 H   0  0  0  0  0
    1.4597   -2.8093   -5.6548 H   0  0  0  0  0
   -0.0822   -2.8007   -7.5726 H   0  0  0  0  0
   -1.8313   -1.0489   -7.7581 H   0  0  0  0  0
   -2.0169    0.6963   -6.0328 H   0  0  0  0  0
   -1.9200    3.2004   -2.2304 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL79171

>  <PubChem CID>
10025379

>  <Formula>
C24H24N8

>  <Molecular Weight>
424.512000

>  <IUPAC Name>
2,5-dimethyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C24H24N8/c1-4-7-22-21(24-25-15(2)29-32(24)16(3)26-22)14-17-10-12-18(13-11-17)19-8-5-6-9-20(19)23-27-30-31-28-23/h5-6,8-13H,4,7,14H2,1-3H3,(H,27,28,30,31)

>  <InChI Key>
DSRBYBWAYNAFOZ-UHFFFAOYSA-N

