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

• ChemBase ID: 34362
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: [nH]1c(nc(n1)C)SCC(=O)O
• Canonical SMILES: Cc1nc([nH]n1)SCC(=O)O
• InChI: InChI=1S/C5H7N3O2S/c1-3-6-5(8-7-3)11-2-4(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
• InChIKey: OJUNWHNRDPRNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64679-65-8
• MDL Number: MFCD03536501; MFCD01048979
• PubChem SID: 160997669
• PubChem CID: 254566

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.211984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5994055
• LogD (pH = 7.4): -2.8593416
• Log P: 0.67748195
• Molar Refractivity: 42.0083 cm^3
• Polarizability: 15.426161 Å^3
• Polar Surface Area: 78.87 Å^2

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.328

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%