Structure #1
  Mrv0541 02241207202D          

  6  6  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003980

> <DATABASE_NAME>
chemdb

> <SMILES>
N=C1NNC=N1

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

> <INCHI_KEY>
KLSJWNVTNUYHDU-UHFFFAOYSA-N

> <FORMULA>
C2H4N4

> <MOLECULAR_WEIGHT>
84.08

> <EXACT_MASS>
84.043596148

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.343506620536993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-1,2,4-triazol-3-imine

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-1.4800065775770692

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.974436364396777

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.148182865576284

> <JCHEM_PKA_STRONGEST_BASIC>
14.995345984807303

> <JCHEM_POLAR_SURFACE_AREA>
60.27

> <JCHEM_REFRACTIVITY>
52.376900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amitrole

> <CAS>
61-82-5

> <SYNONYMS>
1H-1,2,4-triazol-3-amine; 1H-1,2,4-Triazol-5-amine; Magnesium sulfate heptahydrate

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