
 AC1O08MQ

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.2897   -0.1278    2.5782 C   0  0  0  0  0
    4.1811    0.0226    1.3429 C   0  0  0  0  0
    3.7351   -0.9279    0.2291 C   0  0  0  0  0
    4.2332    1.4598    0.8544 C   0  0  0  0  0
    5.4636    2.1309    0.7968 C   0  0  0  0  0
    5.5375    3.4498    0.3405 C   0  0  0  0  0
    4.3813    4.1211   -0.0680 C   0  0  0  0  0
    3.1502    3.4617   -0.0118 C   0  0  0  0  0
    3.0774    2.1425    0.4451 C   0  0  0  0  0
    4.4637    5.5016   -0.5552 C   0  0  0  0  0
    4.6505    5.7534   -1.8651 C   0  0  0  0  0
    4.7447    7.1851   -2.3752 C   0  0  0  0  0
    4.7048    8.1560   -1.2750 N   0  0  0  0  0
    4.5242    7.8153    0.0415 C   0  0  0  0  0
    4.5748    8.8947    0.7797 N   0  0  0  0  0
    4.8345    9.8788   -0.1397 C   0  0  0  0  0
    4.9517    9.4763   -1.4107 N   0  0  0  0  0
    4.3629    6.5187    0.3696 N   0  0  0  0  0
    3.6650    7.4837   -3.4068 C   0  0  0  0  0
    4.0267    7.8500   -4.7146 C   0  0  0  0  0
    3.0447    8.1180   -5.6692 C   0  0  0  0  0
    1.6944    8.0267   -5.3414 C   0  0  0  0  0
    1.3206    7.6674   -4.0475 C   0  0  0  0  0
    2.2975    7.3978   -3.0864 C   0  0  0  0  0
    3.5071    8.5612   -7.2666 Cl  0  0  0  0  0
    3.6147    0.5452    3.3793 H   0  0  0  0  0
    3.3358   -1.1526    2.9624 H   0  0  0  0  0
    2.2407    0.0966    2.3578 H   0  0  0  0  0
    5.1935   -0.2816    1.6408 H   0  0  0  0  0
    2.7122   -0.7185   -0.1030 H   0  0  0  0  0
    3.7672   -1.9675    0.5732 H   0  0  0  0  0
    4.3926   -0.8435   -0.6435 H   0  0  0  0  0
    6.3790    1.6304    1.1059 H   0  0  0  0  0
    6.5036    3.9484    0.3053 H   0  0  0  0  0
    2.2401    3.9695   -0.3236 H   0  0  0  0  0
    2.1072    1.6518    0.4752 H   0  0  0  0  0
    4.7416    4.9494   -2.5889 H   0  0  0  0  0
    5.7391    7.3106   -2.8237 H   0  0  0  0  0
    4.9510   10.9207    0.1306 H   0  0  0  0  0
    4.2802    6.2528    1.3464 H   0  0  0  0  0
    5.0754    7.9365   -4.9907 H   0  0  0  0  0
    0.9310    8.2380   -6.0854 H   0  0  0  0  0
    0.2673    7.6014   -3.7850 H   0  0  0  0  0
    1.9819    7.1251   -2.0801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 18  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 38  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
M  END

>  <Chemical Name>
AC1O08MQ

>  <PubChem CID>
4190582

>  <Formula>
C20H19ClN4

>  <Molecular Weight>
350.850000

>  <IUPAC Name>
7-(3-chlorophenyl)-5-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H19ClN4/c1-13(2)14-6-8-15(9-7-14)18-11-19(16-4-3-5-17(21)10-16)25-20(24-18)22-12-23-25/h3-13,19H,1-2H3,(H,22,23,24)

>  <InChI Key>
AANZDOQGIADGLK-UHFFFAOYSA-N

