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

• ChemBase ID: 239758
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: [nH]1c(nnc1SCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc([nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11N3O2S/c1-7-2-4-8(5-3-7)10-12-11(14-13-10)17-6-9(15)16/h2-5H,6H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: VIDPPAQOCSVKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01190087
• PubChem SID: 164295668
• PubChem CID: 362210

CALCULATED PROPERTIES

• Acid pKa: 3.8203304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22404553
• LogD (pH = 7.4): -1.3755842
• Log P: 1.9116323
• Molar Refractivity: 77.8362 cm^3
• Polarizability: 25.573444 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.713

Product Information

• Purity: 95%