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

• ChemBase ID: 234142
• Molecular Formular: C16H11Cl2N3O2S
• Molecular Mass: 380.24844
• Monoisotopic Mass: 378.99490297
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H11Cl2N3O2S/c17-10-6-7-12(13(18)8-10)15-19-20-16(24-9-14(22)23)21(15)11-4-2-1-3-5-11/h1-8H,9H2,(H,22,23)
• InChIKey: QFKPRWFXMVMVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01166549
• PubChem SID: 164290052
• PubChem CID: 1106133

CALCULATED PROPERTIES

• Acid pKa: 3.8721929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3221939
• LogD (pH = 7.4): 0.6598776
• Log P: 3.9572
• Molar Refractivity: 117.3982 cm^3
• Polarizability: 37.850006 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.942

Product Information

• Purity: 95%