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

• ChemBase ID: 253008
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: n1(c(nnc1)SCC(=O)O)c1cc(c(cc1)C)Cl
• Canonical SMILES: OC(=O)CSc1nncn1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H10ClN3O2S/c1-7-2-3-8(4-9(7)12)15-6-13-14-11(15)18-5-10(16)17/h2-4,6H,5H2,1H3,(H,16,17)
• InChIKey: POFFTFMCPKCDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691291
• PubChem SID: 164308918
• PubChem CID: 16227562

CALCULATED PROPERTIES

• Acid pKa: 3.4978304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29632434
• LogD (pH = 7.4): -1.7696195
• Log P: 1.5676407
• Molar Refractivity: 82.533 cm^3
• Polarizability: 27.486826 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%