4-amino-3-{[(4-chlorophenyl)methyl]sulfanyl}-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 86504
• Molecular Formular: C11H11ClN4OS
• Molecular Mass: 282.74924
• Monoisotopic Mass: 282.03420967
• SMILES: n1(c(=O)c(nnc1SCc1ccc(cc1)Cl)C)N
• Canonical SMILES: Clc1ccc(cc1)CSc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C11H11ClN4OS/c1-7-10(17)16(13)11(15-14-7)18-6-8-2-4-9(12)5-3-8/h2-5H,6,13H2,1H3
• InChIKey: ZQCPYIPFHLTWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-{[(4-chlorophenyl)methyl]sulfanyl}-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-3-{[(4-chlorophenyl)methyl]sulfanyl}-6-methyl-1,2,4-triazin-5-one
• Synonyms: 4-amino-3-[(4-chlorobenzyl)thio]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

Database IDs

• MDL Number: MFCD00207976
• PubChem SID: 162073620
• PubChem CID: 2799133

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3861454
• LogD (pH = 7.4): 2.3863175
• Log P: 2.3863196
• Molar Refractivity: 73.762 cm^3
• Polarizability: 27.895363 Å^3
• Polar Surface Area: 71.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true