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

• ChemBase ID: 232083
• Molecular Formular: C20H20N4O4S
• Molecular Mass: 412.4622
• Monoisotopic Mass: 412.12052614
• SMILES: n1(c(nnc1SCC(=O)N1CCC(C(=O)O)CC1)c1occc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1nnc(n1c1ccccc1)c1ccco1
• InChI: InChI=1S/C20H20N4O4S/c25-17(23-10-8-14(9-11-23)19(26)27)13-29-20-22-21-18(16-7-4-12-28-16)24(20)15-5-2-1-3-6-15/h1-7,12,14H,8-11,13H2,(H,26,27)
• InChIKey: JVVTZHFXEOSACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988933
• PubChem SID: 164287993
• PubChem CID: 2436021

CALCULATED PROPERTIES

• Acid pKa: 3.7465408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20670766
• LogD (pH = 7.4): -1.8167118
• Log P: 1.5495
• Molar Refractivity: 130.177 cm^3
• Polarizability: 42.50459 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%