
 SMR000074933

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.0500    4.2736   -0.9771 C   0  0  0  0  0
    5.0567    2.8508   -0.9496 O   0  0  0  0  0
    3.9423    2.2248   -0.4512 C   0  0  0  0  0
    2.7453    2.8794   -0.1387 C   0  0  0  0  0
    1.6492    2.1608    0.3400 C   0  0  0  0  0
    1.7371    0.7837    0.5027 C   0  0  0  0  0
    2.9243    0.1206    0.1940 C   0  0  0  0  0
    4.0487    0.8274   -0.2762 C   0  0  0  0  0
    5.3622    0.1238   -0.6199 C   0  0  0  0  0
    5.4564   -0.2326   -2.1175 C   0  0  0  0  0
    4.7241   -1.5539   -2.4255 C   0  0  0  0  0
    5.2141   -2.6144   -1.5549 N   0  0  0  0  0
    5.4971   -2.3515   -0.2661 C   0  0  0  0  0
    5.7214   -3.1789    0.7208 N   0  0  0  0  0
    5.9979   -2.3400    1.7682 C   0  0  0  0  0
    5.9426   -1.0321    1.4952 N   0  0  0  0  0
    5.5993   -1.0653    0.1932 N   0  0  0  0  0
    4.9173   -1.9905   -3.8691 C   0  0  0  0  0
    3.8139   -2.1013   -4.7302 C   0  0  0  0  0
    3.9822   -2.5276   -6.0514 C   0  0  0  0  0
    5.2541   -2.8448   -6.5230 C   0  0  0  0  0
    6.3604   -2.7431   -5.6849 C   0  0  0  0  0
    6.1919   -2.3216   -4.3641 C   0  0  0  0  0
    5.4578   -3.3727   -8.1476 Cl  0  0  0  0  0
    6.0376    4.6053   -1.3118 H   0  0  0  0  0
    4.8799    4.6912    0.0210 H   0  0  0  0  0
    4.3130    4.6470   -1.6953 H   0  0  0  0  0
    2.6300    3.9516   -0.2579 H   0  0  0  0  0
    0.7260    2.6788    0.5875 H   0  0  0  0  0
    0.8845    0.2236    0.8792 H   0  0  0  0  0
    2.9578   -0.9566    0.3461 H   0  0  0  0  0
    6.1980    0.7900   -0.3671 H   0  0  0  0  0
    5.0708    0.5771   -2.7498 H   0  0  0  0  0
    6.5216   -0.3359   -2.3680 H   0  0  0  0  0
    3.6508   -1.4227   -2.2382 H   0  0  0  0  0
    4.9359   -3.5632   -1.7903 H   0  0  0  0  0
    6.2472   -2.6965    2.7593 H   0  0  0  0  0
    2.8111   -1.8659   -4.3790 H   0  0  0  0  0
    3.1179   -2.6150   -6.7046 H   0  0  0  0  0
    7.3531   -2.9977   -6.0467 H   0  0  0  0  0
    7.0630   -2.2692   -3.7124 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
SMR000074933

>  <PubChem CID>
2948210

>  <Formula>
C18H17ClN4O

>  <Molecular Weight>
340.811000

>  <IUPAC Name>
5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1C2CC(NC3=NC=NN23)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
COC1=CC=CC=C1C2CC(NC3=NC=NN23)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C18H17ClN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-9,11,15-16H,10H2,1H3,(H,20,21,22)

>  <InChI Key>
BAIZGCLOUWAISR-UHFFFAOYSA-N

