
 Enamine_003330

 30 33  0  0  0  0  0  0  0  0999 V2000
   -1.5049   -0.3764    0.2826 C   0  0  0  0  0
   -0.6309   -1.3943    0.6435 C   0  0  0  0  0
    0.7513   -1.2229    0.4940 C   0  0  0  0  0
    1.2957   -0.0337   -0.0231 C   0  0  0  0  0
    0.3868    0.9804   -0.3721 C   0  0  0  0  0
   -0.9957    0.8127   -0.2243 C   0  0  0  0  0
    2.7134    0.1613   -0.1795 N   0  0  0  0  0
    3.3174    1.4302   -0.1086 C   0  0  0  0  0
    2.7380    2.4854    0.1488 O   0  0  0  0  0
    4.7946    1.5234   -0.3154 C   0  0  0  0  0
    5.4284    2.7725   -0.2605 C   0  0  0  0  0
    6.8090    2.8715   -0.4450 C   0  0  0  0  0
    7.5667    1.7252   -0.6844 C   0  0  0  0  0
    6.9510    0.4747   -0.7418 C   0  0  0  0  0
    5.5664    0.3852   -0.5551 C   0  0  0  0  0
    4.8831   -0.8302   -0.6068 N   0  0  0  0  0
    3.5209   -0.9485   -0.4360 C   0  0  0  0  0
    3.2001   -2.2175   -0.6108 N   0  0  0  0  0
    4.3452   -2.9384   -0.8426 N   0  0  0  0  0
    5.3465   -2.0918   -0.8389 C   0  0  0  0  0
   -2.5771   -0.5084    0.3982 H   0  0  0  0  0
   -1.0169   -2.3260    1.0493 H   0  0  0  0  0
    1.3853   -2.0387    0.8309 H   0  0  0  0  0
    0.7271    1.9201   -0.7994 H   0  0  0  0  0
   -1.6697    1.6159   -0.5113 H   0  0  0  0  0
    4.8502    3.6760   -0.0719 H   0  0  0  0  0
    7.2926    3.8451   -0.4004 H   0  0  0  0  0
    8.6423    1.8099   -0.8273 H   0  0  0  0  0
    7.5718   -0.3967   -0.9311 H   0  0  0  0  0
    6.3827   -2.3482   -1.0028 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 30  1  0  0  0
M  END

>  <Chemical Name>
Enamine_003330

>  <PubChem CID>
2363388

>  <Formula>
C15H10N4O

>  <Molecular Weight>
262.272000

>  <IUPAC Name>
4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N4C2=NN=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N4C2=NN=C4

>  <InChI Std. ID>
InChI=1S/C15H10N4O/c20-14-12-8-4-5-9-13(12)18-10-16-17-15(18)19(14)11-6-2-1-3-7-11/h1-10H

>  <InChI Key>
ABOYWWJAAQGMMT-UHFFFAOYSA-N

