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

• ChemBase ID: 239749
• Molecular Formular: C14H10ClN3O3S
• Molecular Mass: 335.7655
• Monoisotopic Mass: 335.01313988
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccco1
• InChI: InChI=1S/C14H10ClN3O3S/c15-9-3-5-10(6-4-9)18-13(11-2-1-7-21-11)16-17-14(18)22-8-12(19)20/h1-7H,8H2,(H,19,20)
• InChIKey: FWJRMUUTIMSFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364261
• PubChem SID: 164295659
• PubChem CID: 16637074

CALCULATED PROPERTIES

• Acid pKa: 4.273543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1375539
• LogD (pH = 7.4): -0.6323944
• Log P: 2.3876
• Molar Refractivity: 104.9843 cm^3
• Polarizability: 32.853497 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.217

Product Information

• Purity: 95%