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

• ChemBase ID: 117222
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1c(=O)c(n[nH]c1SCc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CSc1[nH]nc(c(=O)n1)C
• InChI: InChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)7-17-12-13-11(16)9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,15,16)
• InChIKey: AOBAWNDUVJYVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-{[(4-methylphenyl)methyl]sulfanyl}-2,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 6-methyl-3-{[(4-methylphenyl)methyl]sulfanyl}-2H-1,2,4-triazin-5-one
• Synonyms: 6-Methyl-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5(2H)-one

Database IDs

• MDL Number: MFCD09240610
• PubChem SID: 162102458
• PubChem CID: 1404178

CALCULATED PROPERTIES

• Acid pKa: 6.6679125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6334577
• LogD (pH = 7.4): 2.0192866
• Log P: 2.659469
• Molar Refractivity: 79.9292 cm^3
• Polarizability: 26.326675 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.973

Product Information

• Purity: 95+%