1639
 OpenBabel05082101102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    0.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1639

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
44.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBDgAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAFAAYAAAAAAAAAAQFEAZrEAAiAAABJAAQAAuQgIAFYAAIAACACAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-1,2,4-triazol-5-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-1,2,4-triazol-5-amine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-1,2,4-triazol-5-amine

>  <PUBCHEM_IUPAC_NAME>
1H-1,2,4-triazol-5-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-1,2,4-triazol-5-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-1,2,4-triazol-5-ylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

>  <PUBCHEM_IUPAC_INCHIKEY>
KLSJWNVTNUYHDU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.4

>  <PUBCHEM_EXACT_MASS>
84.043596

>  <PUBCHEM_MOLECULAR_FORMULA>
C2H4N4

>  <PUBCHEM_MOLECULAR_WEIGHT>
84.08

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NNC(=N1)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NNC(=N1)N

>  <PUBCHEM_CACTVS_TPSA>
67.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.043596

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
1  3  8
1  5  8
2  5  8
2  6  8
3  6  8

$$$$
