3-(methylsulfanyl)-5,6-diphenyl-1,2,4-triazine

• ChemBase ID: 120767
• Molecular Formular: C16H13N3S
• Molecular Mass: 279.35952
• Monoisotopic Mass: 279.08301843
• SMILES: c1(nnc(nc1c1ccccc1)SC)c1ccccc1
• Canonical SMILES: CSc1nnc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H13N3S/c1-20-16-17-14(12-8-4-2-5-9-12)15(18-19-16)13-10-6-3-7-11-13/h2-11H,1H3
• InChIKey: QJBICCUQQDXOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-5,6-diphenyl-1,2,4-triazine
• IUPAC Traditional name: 3-(methylsulfanyl)-5,6-diphenyl-1,2,4-triazine
• Synonyms: 3-(methylthio)-5,6-diphenyl-1,2,4-triazine

Database IDs

• PubChem SID: 162215120
• PubChem CID: 206796

CALCULATED PROPERTIES

• Log P: 4.44312
• Molar Refractivity: 84.8189 cm^3
• Polarizability: 34.636883 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4431195
• LogD (pH = 7.4): 4.44312