
 39696-48-5

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.0145   -0.0493   -0.1710 C   0  0  0  0  0
    2.4482    0.1095   -0.2970 N   0  0  0  0  0
    3.2115    1.1410    0.2452 C   0  0  0  0  0
    2.6621    2.6707    0.6298 S   0  0  0  0  0
    4.5034    0.6866    0.4249 N   0  0  0  0  0
    4.4763   -0.5860    0.1190 C   0  0  0  0  0
    3.2318   -1.0622   -0.2534 N   0  0  0  0  0
    5.6906   -1.4347    0.1404 C   0  0  0  0  0
    6.9434   -0.8415    0.3301 C   0  0  0  0  0
    8.0966   -1.6283    0.3425 C   0  0  0  0  0
    8.0009   -3.0085    0.1683 C   0  0  0  0  0
    6.7532   -3.6051   -0.0137 C   0  0  0  0  0
    5.5965   -2.8219   -0.0264 C   0  0  0  0  0
    0.6853   -0.8958   -0.7802 H   0  0  0  0  0
    0.5094    0.8566   -0.5159 H   0  0  0  0  0
    0.7632   -0.2203    0.8799 H   0  0  0  0  0
    3.2386   -1.5760   -1.1326 H   0  0  0  0  0
    7.0283    0.2346    0.4688 H   0  0  0  0  0
    9.0680   -1.1631    0.4903 H   0  0  0  0  0
    8.8998   -3.6200    0.1808 H   0  0  0  0  0
    6.6823   -4.6830   -0.1390 H   0  0  0  0  0
    4.6348   -3.3105   -0.1492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 17  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 22  1  0  0  0
M  END

>  <Chemical Name>
39696-48-5

>  <PubChem CID>
10726383

>  <Formula>
C9H9N3S

>  <Molecular Weight>
191.252000

>  <IUPAC Name>
2-methyl-5-phenyl-1H-1,2,4-triazole-3-thione

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1C(=S)N=C(N1)C2=CC=CC=C2

>  <Isomeric SMILES>
CN1C(=S)N=C(N1)C2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C9H9N3S/c1-12-9(13)10-8(11-12)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,11,13)

>  <InChI Key>
CBNSLHGHYGHNIJ-UHFFFAOYSA-N

