750279
  -OEChem-05201323482D

 31 33  0     0  0  0  0  0  0999 V2000
    2.0000    1.7081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.7262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -1.5352    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    1.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    1.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.8775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    1.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    4.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    3.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
750279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHAIIAAAADAuBG+Ax0IYIEACiAiZiZACShCshB6AdiCAwZpiIKKLBm5HEIAhoiALIyCcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chlorophenyl)-5-(dichloromethyl)-1-phenyl-1,2,4-triazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chlorophenyl)-5-(dichloromethyl)-1-phenyl-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME>
3-(2-chlorophenyl)-5-(dichloromethyl)-1-phenyl-1,2,4-triazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[bis(chloranyl)methyl]-3-(2-chlorophenyl)-1-phenyl-1,2,4-triazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chlorophenyl)-5-(dichloromethyl)-1-phenyl-1,2,4-triazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10Cl3N3/c16-12-9-5-4-8-11(12)14-19-15(13(17)18)21(20-14)10-6-2-1-3-7-10/h1-9,13H

> <PUBCHEM_IUPAC_INCHIKEY>
DKPNFPNSTUWSNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
336.99403

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10Cl3N3

> <PUBCHEM_MOLECULAR_WEIGHT>
338.619

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3Cl)C(Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3Cl)C(Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
30.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.99403

> <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>
10  14  8
10  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  20  8
18  21  8
19  21  8
4  5  8
4  7  8
5  9  8
6  7  8
6  9  8
8  12  8
8  13  8

$$$$