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

• ChemBase ID: 231975
• Molecular Formular: C10H7Cl2N3O2S
• Molecular Mass: 304.15248
• Monoisotopic Mass: 302.96360284
• SMILES: c1([nH]c(nn1)SCC(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CSc1nnc([nH]1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H7Cl2N3O2S/c11-5-1-2-6(7(12)3-5)9-13-10(15-14-9)18-4-8(16)17/h1-3H,4H2,(H,16,17)(H,13,14,15)
• InChIKey: FZAXATWDNNEIQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00763768
• PubChem SID: 164287885
• PubChem CID: 2303864

CALCULATED PROPERTIES

• Acid pKa: 3.44592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55604833
• LogD (pH = 7.4): -0.8464466
• Log P: 2.6063004
• Molar Refractivity: 82.4046 cm^3
• Polarizability: 27.689245 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%