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

• ChemBase ID: 233093
• Molecular Formular: C24H18N4S
• Molecular Mass: 394.49152
• Monoisotopic Mass: 394.1252176
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C24H18N4S/c1-16-11-13-17(14-12-16)22-15-20(19-9-5-6-10-21(19)25-22)23-26-27-24(29)28(23)18-7-3-2-4-8-18/h2-15H,1H3,(H,27,29)
• InChIKey: DWBIKTFVHFPPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635912
• PubChem SID: 164289003
• PubChem CID: 2452291

CALCULATED PROPERTIES

• Acid pKa: 8.209629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.771557
• LogD (pH = 7.4): 5.712291
• Log P: 5.773
• Molar Refractivity: 140.534 cm^3
• Polarizability: 49.455017 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.311

Product Information

• Purity: 95%