Mrv0541 02241218432D          

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M  END
> <DATABASE_ID>
CHEM026676

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=CC(C)=C1SC1=CC=C(Cl)C=C1)N1N=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14ClN3O2S/c1-10-7-13(21-17(23)20-15(22)9-19-21)8-11(2)16(10)24-14-5-3-12(18)4-6-14/h3-9H,1-2H3,(H,20,22,23)

> <INCHI_KEY>
YLEMUUWGEWKCGK-UHFFFAOYSA-N

> <FORMULA>
C17H14ClN3O2S

> <MOLECULAR_WEIGHT>
359.83

> <EXACT_MASS>
359.049525104

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3676834748276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.869217025666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.32655260825483

> <JCHEM_PKA_STRONGEST_BASIC>
-9.416629007489739

> <JCHEM_POLAR_SURFACE_AREA>
61.77

> <JCHEM_REFRACTIVITY>
96.26749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethylphenyl}-4H-1,2,4-triazine-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tiazuril

> <CAS>
35319-70-1

$$$$