2-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)acetic acid

• ChemBase ID: 251793
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1(c(nnc1S)CC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)Cc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C11H11N3O2S/c15-10(16)6-9-12-13-11(17)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,17)(H,15,16)
• InChIKey: IWYFNJQFRWABIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271835
• PubChem SID: 164307703
• PubChem CID: 7131857

CALCULATED PROPERTIES

• Acid pKa: 3.7920487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08131022
• LogD (pH = 7.4): -1.7908316
• Log P: 1.6352236
• Molar Refractivity: 67.0062 cm^3
• Polarizability: 24.91301 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.697

Product Information

• Purity: 95%