Mrv1652306031608222D          

 10 10  0  0  0  0            999 V2000
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.8843    0.8843    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044563

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=NN=C(O)N1N

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N4O/c1-3(2)4-7-8-5(10)9(4)6/h3H,6H2,1-2H3,(H,8,10)

> <INCHI_KEY>
JIXOMCFZRAAWKK-UHFFFAOYSA-N

> <FORMULA>
C5H10N4O

> <MOLECULAR_WEIGHT>
142.162

> <EXACT_MASS>
142.085460958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.278383261562398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-(propan-2-yl)-4H-1,2,4-triazol-3-ol

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.32400333833333317

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.204586836630619

> <JCHEM_PKA_STRONGEST_BASIC>
1.737699780890332

> <JCHEM_POLAR_SURFACE_AREA>
76.96

> <JCHEM_REFRACTIVITY>
40.220099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-isopropyl-1,2,4-triazol-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-amino-2,4-dihydro-5-(1-methylethyl)-3H-1,2,4-triazol-3-one

> <CAS>
96240-10-7

$$$$