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

• ChemBase ID: 242576
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1C)SCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccccc1)C
• InChI: InChI=1S/C12H13N3O2S/c1-9-13-14-12(18-8-11(16)17)15(9)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,16,17)
• InChIKey: PGMJHCVJXIPNFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04200587
• PubChem SID: 164298486
• PubChem CID: 1451141

CALCULATED PROPERTIES

• Acid pKa: 3.8194184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27105397
• LogD (pH = 7.4): -1.8238006
• Log P: 1.2628219
• Molar Refractivity: 71.6434 cm^3
• Polarizability: 26.675625 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%