Mrv1572004221603532D          

  6  5  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
CHEM012274

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[N-]1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H2N3.Na/c1-3-2-5-4-1;/h1-2H;/q-1;+1

> <INCHI_KEY>
NVMNEWNGLGACBB-UHFFFAOYSA-N

> <FORMULA>
C2H2N3Na

> <MOLECULAR_WEIGHT>
91.049

> <EXACT_MASS>
91.01464136

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.554895902880714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1H-1,2,4-triazol-1-ide

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-0.40908983366666657

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.898788908625262

> <JCHEM_PKA_STRONGEST_BASIC>
2.4753520910974802

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
19.498199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1H-1,2,4-triazol-1-ide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1H-1,2,4-Triazole, sodium salt

> <CAS>
41253-21-8

> <SYNONYMS>
1,2,4-Triazole, sodium salt

$$$$