Mrv1652306031606462D          

  9  9  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    0.9803   -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
   -0.3297   -0.8227    0.0000 O   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
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043257

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=NN=C(O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)

> <INCHI_KEY>
AMHDHUVBOKXALL-UHFFFAOYSA-N

> <FORMULA>
C4H7N3O2

> <MOLECULAR_WEIGHT>
129.119

> <EXACT_MASS>
129.053826477

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.825815751992735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
0.025263620999999792

> <ALOGPS_LOGS>
-0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.100613460200957

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19892316485614236

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
31.516399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-4-methyl-1,2,4-triazol-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-methoxy-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

> <CAS>
135302-13-5

$$$$