121582114
  -OEChem-06192423262D

 32 33  0     1  0  0  0  0  0999 V2000
    2.3660   -1.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.5263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066   -0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    2.7018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAYAAAADCjBmxQ1EIbrEACqAiNzNACSgAuwgKAd6IA4BMiIaCKAmRGUIAhgngKIiIcQgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1<I>H</I>-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11F3N4O/c1-2-10(21)19-11(12-17-7-18-20-12)8-4-3-5-9(6-8)13(14,15)16/h2-7,11H,1H2,(H,19,21)(H,17,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WHABYDXFVNYANW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
296.08849547

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
296.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC(C1=CC(=CC=C1)C(F)(F)F)C2=NC=NN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC(C1=CC(=CC=C1)C(F)(F)F)C2=NC=NN2

> <PUBCHEM_CACTVS_TPSA>
70.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.08849547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
9  5  3
6  11  8
6  8  8
7  11  8
7  19  8
8  19  8

$$$$
