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

• ChemBase ID: 232658
• Molecular Formular: C16H12ClN3O2S
• Molecular Mass: 345.80338
• Monoisotopic Mass: 345.03387532
• SMILES: n1(c(nnc1SCC(=O)O)c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C16H12ClN3O2S/c17-12-6-8-13(9-7-12)20-15(11-4-2-1-3-5-11)18-19-16(20)23-10-14(21)22/h1-9H,10H2,(H,21,22)
• InChIKey: JCPATHOSANGUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04619486
• PubChem SID: 164288568
• PubChem CID: 2487339

CALCULATED PROPERTIES

• Acid pKa: 3.9729567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9013269
• LogD (pH = 7.4): 0.20360693
• Log P: 3.4392
• Molar Refractivity: 112.5934 cm^3
• Polarizability: 35.923634 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%