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

• ChemBase ID: 239762
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccco1
• InChI: InChI=1S/C14H11N3O3S/c18-12(19)9-21-14-16-15-13(11-7-4-8-20-11)17(14)10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19)
• InChIKey: AHAPZORVJXZWPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01166499
• PubChem SID: 164295672
• PubChem CID: 726831

CALCULATED PROPERTIES

• Acid pKa: 4.3585806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6990975
• LogD (pH = 7.4): -1.0825994
• Log P: 1.8696
• Molar Refractivity: 100.1795 cm^3
• Polarizability: 30.961103 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%