4-methyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 251147
• Molecular Formular: C19H16N4S
• Molecular Mass: 332.42214
• Monoisotopic Mass: 332.10956753
• SMILES: c1(n(c(nn1)S)C)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)c1nnc(n1C)S
• InChI: InChI=1S/C19H16N4S/c1-12-7-9-13(10-8-12)17-11-15(18-21-22-19(24)23(18)2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H,22,24)
• InChIKey: BGZSWNSEDYLNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-[2-(4-methylphenyl)quinolin-4-yl]-1,2,4-triazole-3-thiol
• Synonyms: 4-methyl-5-[2-(4-methylphenyl)quinolin-4-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03943432
• PubChem SID: 164307057
• PubChem CID: 2554483

CALCULATED PROPERTIES

• Acid pKa: 8.186314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.62273
• LogD (pH = 7.4): 4.5612335
• Log P: 4.624379
• Molar Refractivity: 110.4371 cm^3
• Polarizability: 40.841915 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.43

Product Information

• Purity: 95%