3-(2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid

• ChemBase ID: 231292
• Molecular Formular: C21H16N4O4S
• Molecular Mass: 420.44114
• Monoisotopic Mass: 420.08922601
• SMILES: n1(c(nnc1SCC(=O)Nc1cc(C(=O)O)ccc1)c1occc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)CSc1nnc(n1c1ccccc1)c1ccco1
• InChI: InChI=1S/C21H16N4O4S/c26-18(22-15-7-4-6-14(12-15)20(27)28)13-30-21-24-23-19(17-10-5-11-29-17)25(21)16-8-2-1-3-9-16/h1-12H,13H2,(H,22,26)(H,27,28)
• InChIKey: YDPVSOXBIPPYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
• IUPAC Traditional name: 3-(2-{[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
• Synonyms: 3-[2-(5-Furan-2-yl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid

Database IDs

• MDL Number: MFCD03965218
• PubChem SID: 164287202
• PubChem CID: 2385863

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.919568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3371235
• LogD (pH = 7.4): -0.34292278
• Log P: 2.9255
• Molar Refractivity: 135.713 cm^3
• Polarizability: 43.564926 Å^3
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.544

Product Information

• Purity: 95%