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

• ChemBase ID: 253006
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1(c(nnc1)SCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nncn1c1ccc(cc1)C
• InChI: InChI=1S/C11H11N3O2S/c1-8-2-4-9(5-3-8)14-7-12-13-11(14)17-6-10(15)16/h2-5,7H,6H2,1H3,(H,15,16)
• InChIKey: OPABJFZZJANABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66297-64-1
• MDL Number: MFCD08691289
• PubChem SID: 164308916
• PubChem CID: 12396510

CALCULATED PROPERTIES

• Acid pKa: 3.6627395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.651955
• LogD (pH = 7.4): -2.218019
• Log P: 1.1927
• Molar Refractivity: 77.7282 cm^3
• Polarizability: 25.576336 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.167

Product Information

• Purity: 95%