2-({5-[2-(4-methylphenyl)quinolin-4-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 233945
• Molecular Formular: C26H20N4O2S
• Molecular Mass: 452.5276
• Monoisotopic Mass: 452.1306969
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C26H20N4O2S/c1-17-11-13-18(14-12-17)23-15-21(20-9-5-6-10-22(20)27-23)25-28-29-26(33-16-24(31)32)30(25)19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,31,32)
• InChIKey: KQWYIOKUZFDXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[2-(4-methylphenyl)quinolin-4-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[2-(4-methylphenyl)quinolin-4-yl]-4-phenyl-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: [4-Phenyl-5-(2-p-tolyl-quinolin-4-yl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD05261232
• PubChem SID: 164289855
• PubChem CID: 2427292

CALCULATED PROPERTIES

• Acid pKa: 4.2072077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.230848
• LogD (pH = 7.4): 2.4769804
• Log P: 5.3767123
• Molar Refractivity: 151.5153 cm^3
• Polarizability: 53.50605 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.347

Product Information

• Purity: 95%