4-phenyl-5-(2-phenylquinolin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233314
• Molecular Formular: C23H16N4S
• Molecular Mass: 380.46494
• Monoisotopic Mass: 380.10956753
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C23H16N4S/c28-23-26-25-22(27(23)17-11-5-2-6-12-17)19-15-21(16-9-3-1-4-10-16)24-20-14-8-7-13-18(19)20/h1-15H,(H,26,28)
• InChIKey: KBPNGURCBJPKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70059-80-2
• MDL Number: MFCD04639763
• PubChem SID: 164289224
• PubChem CID: 2423908

CALCULATED PROPERTIES

• Acid pKa: 8.202887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.304427
• LogD (pH = 7.4): 5.2442102
• Log P: 5.3058
• Molar Refractivity: 135.4928 cm^3
• Polarizability: 47.693596 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.812

Product Information

• Purity: 95%