
 66548-69-4

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.8803    1.0532    0.0389 C   0  0  0  0  0
    2.2475    0.4965   -0.0003 C   0  0  0  0  0
    2.5941   -0.7759   -0.0477 N   0  0  0  0  0
    3.9705   -0.8432   -0.0666 N   0  0  0  0  0
    4.4301    0.3880   -0.0317 C   0  0  0  0  0
    3.3781    1.2775    0.0081 N   0  0  0  0  0
    3.4445    2.6435    0.0449 N   0  0  0  0  0
    4.6623    3.1050    0.0330 C   0  0  0  0  0
    5.8942    2.2509    0.0233 C   0  0  0  0  0
    5.7329    0.9213   -0.0136 C   0  0  0  0  0
    4.8704    4.5835    0.0596 C   0  0  0  0  0
    3.9348    5.3792    0.7376 C   0  0  0  0  0
    4.0798    6.7754    0.7867 C   0  0  0  0  0
    5.1761    7.3655    0.1394 C   0  0  0  0  0
    6.0996    6.5803   -0.5511 C   0  0  0  0  0
    5.9457    5.1932   -0.5971 C   0  0  0  0  0
    3.0815    7.6402    1.5173 C   0  0  0  0  0
    3.6551    8.3488    2.5289 F   0  0  0  0  0
    2.4963    8.5599    0.7017 F   0  0  0  0  0
    2.0614    6.9392    2.0843 F   0  0  0  0  0
    0.1382    0.2490    0.0392 H   0  0  0  0  0
    0.6936    1.6857   -0.8342 H   0  0  0  0  0
    0.7304    1.6513    0.9430 H   0  0  0  0  0
    6.8786    2.6961    0.0768 H   0  0  0  0  0
    6.5768    0.2412   -0.0122 H   0  0  0  0  0
    3.0862    4.9080    1.2346 H   0  0  0  0  0
    5.3066    8.4469    0.1642 H   0  0  0  0  0
    6.9357    7.0518   -1.0634 H   0  0  0  0  0
    6.6614    4.6130   -1.1732 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 16  2  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
M  END

>  <Chemical Name>
66548-69-4

>  <PubChem CID>
107950

>  <Formula>
C13H9F3N4

>  <Molecular Weight>
278.238000

>  <IUPAC Name>
3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3

>  <InChI Key>
GUOQUXNJZHGPQF-UHFFFAOYSA-N

