46947967
  -OEChem-04252412212D

 28 30  0     0  0  0  0  0  0999 V2000
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46947967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHAAIAAAADADBGwQ9sJ8MGACiAjJnZACShCsxgqAd2CA4ZJiIKOLAmZGEoAhgiALIyCcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-styryl]-[1,2,4]triazolo[4,3-a]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine

> <PUBCHEM_IUPAC_NAME>
6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-a]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-styryl]-[1,2,4]triazolo[4,3-a]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11N3/c1-2-4-12(5-3-1)6-7-13-8-9-14-16-15-11-17(14)10-13/h1-11H/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
CIJNYVJFHDTRLO-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
221.095297364

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11N3

> <PUBCHEM_MOLECULAR_WEIGHT>
221.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=CC2=CN3C=NN=C3C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)/C=C/C2=CN3C=NN=C3C=C2

> <PUBCHEM_CACTVS_TPSA>
30.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.095297364

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  5  8
1  6  8
10  13  8
10  14  8
13  15  8
14  16  8
15  17  8
16  17  8
2  3  8
2  5  8
3  12  8
4  6  8
4  7  8
5  8  8
7  8  8

$$$$