56642848
  -OEChem-04262408282D

 33 33  0     0  0  0  0  0  0999 V2000
    3.3944    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    7.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    6.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    6.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    4.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    5.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7879    5.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1423    5.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    4.8460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944    3.5187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    5.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    3.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    6.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    5.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    3.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    5.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    3.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    6.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    3.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    3.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    6.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328    2.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    2.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    3.7103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642848

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgYAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQAYAAAADADBGxQzEIZqEACiAjJjJAASgAsgAKAdqAAwAJiIKKKAGRCAIAAwiAIIiAcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-N3-[(E)-[2-(trifluoromethyl)phenyl]methyleneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-N3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-3-<I>N</I>-[(<I>E</I>)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
5-methyl-3-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-N3-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-5-methyl-1,2,4-triazol-3-yl)-[(E)-[2-(trifluoromethyl)benzylidene]amino]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11F3N6.ClH/c1-7-17-19-10(20(7)15)18-16-6-8-4-2-3-5-9(8)11(12,13)14;/h2-6H,15H2,1H3,(H,18,19);1H/b16-6+;

> <PUBCHEM_IUPAC_INCHIKEY>
VRWZIPKFDOTCNE-FPUQOWELSA-N

> <PUBCHEM_EXACT_MASS>
320.0764066

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12ClF3N6

> <PUBCHEM_MOLECULAR_WEIGHT>
320.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(N1N)NN=CC2=CC=CC=C2C(F)(F)F.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(N1N)N/N=C/C2=CC=CC=C2C(F)(F)F.Cl

> <PUBCHEM_CACTVS_TPSA>
81.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.0764066

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  15  8
14  19  8
15  20  8
19  20  8
5  13  8
5  16  8
8  13  8
8  9  8
9  16  8

$$$$