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

• ChemBase ID: 252632
• Molecular Formular: C15H12ClN3O3S
• Molecular Mass: 349.79208
• Monoisotopic Mass: 349.02878994
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)Cl)Cc1occc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccco1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h1-7H,8-9H2,(H,20,21)
• InChIKey: GSUHRTPRFGKPIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444445
• PubChem SID: 164308542
• PubChem CID: 16227341

CALCULATED PROPERTIES

• Acid pKa: 4.0331254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.531338
• LogD (pH = 7.4): -0.1300707
• Log P: 3.0106514
• Molar Refractivity: 99.5 cm^3
• Polarizability: 33.954826 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%