Mrv1572004191604302D          

  6  6  0  0  0  0            999 V2000
    0.9803   -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
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    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  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
  6  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015541

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)

> <INCHI_KEY>
LZTSCEYDCZBRCJ-UHFFFAOYSA-N

> <FORMULA>
C2H3N3O

> <MOLECULAR_WEIGHT>
85.066

> <EXACT_MASS>
85.027611729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.953408746120672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2,4-triazol-3-ol

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.033869133333333225

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.461253621324031

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.040256143386875

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8736289312671509

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
20.8464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-1,2,4-triazol-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3H-1,2,4-Triazol-3-one, 1,2-dihydro-

> <CAS>
930-33-6

> <SYNONYMS>
1,2-dihydro-3H-1,2,4-triazol-3-one; Paclobutrazol NOA457654

$$$$