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

• ChemBase ID: 249635
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-13-11(17)14(10)6-9(15)16/h2-5H,6H2,1H3,(H,13,17)(H,15,16)
• InChIKey: YYPRYQCPRHKYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311000
• PubChem SID: 164305545
• PubChem CID: 4962552

CALCULATED PROPERTIES

• Acid pKa: 3.8750973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2771322
• LogD (pH = 7.4): -1.4188128
• Log P: 1.9116323
• Molar Refractivity: 77.8362 cm^3
• Polarizability: 25.569153 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.557

Product Information

• Purity: 95%