Mrv1572004221603462D          

 13 13  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011870

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=NN=C(S)N(N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)

> <INCHI_KEY>
OFKAVNQBCRJBJE-UHFFFAOYSA-N

> <FORMULA>
C7H12N4OS

> <MOLECULAR_WEIGHT>
200.26

> <EXACT_MASS>
200.073182196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.1093920090509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-6-tert-butyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.574107132

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.493585015709601

> <JCHEM_PKA_STRONGEST_BASIC>
2.6257193883819716

> <JCHEM_POLAR_SURFACE_AREA>
71.05

> <JCHEM_REFRACTIVITY>
53.34680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-6-tert-butyl-3-sulfanyl-1,2,4-triazin-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2,4-Triazin-5(2H)-one, 4-amino-6-(1,1-dimethylethyl)-3,4-dihydro-3-thioxo-

> <CAS>
33509-43-2

> <SYNONYMS>
4-amino-6-tert-butyl-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one; 4-Amino-6-tert-butyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

$$$$