155213257
  -OEChem-04242409032D

 31 33  0     0  0  0  0  0  0999 V2000
    3.5013    2.7722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -4.5757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -3.5757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -3.5757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    2.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    1.9631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    3.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    4.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    5.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    3.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    2.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -0.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHQQIQAAADACFWxS1EIYIEAKiAiJjJHDSgAswgKAdyCAoBJiIKKKAmRGEIAhgiAIIiAcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclopropylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclopropylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclopropylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME>
1-cyclopropylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopropylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclopropylsulfonyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10F3N3O2S/c13-12(14,15)9-3-1-8(2-4-9)11-16-7-18(17-11)21(19,20)10-5-6-10/h1-4,7,10H,5-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
AOPCAXFJCOMUKR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
317.04458223

> <PUBCHEM_MOLECULAR_FORMULA>
C12H10F3N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
317.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1S(=O)(=O)N2C=NC(=N2)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1S(=O)(=O)N2C=NC(=N2)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.04458223

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
7  13  8
7  8  8
8  14  8
9  13  8
9  14  8

$$$$
