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

• ChemBase ID: 14377
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: c1(n(cnn1)C)SCC(=O)O
• Canonical SMILES: Cn1cnnc1SCC(=O)O
• InChI: InChI=1S/C5H7N3O2S/c1-8-3-6-7-5(8)11-2-4(9)10/h3H,2H2,1H3,(H,9,10)
• InChIKey: DYBWSXCOOHHRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 200816-06-4
• MDL Number: MFCD01312578
• PubChem SID: 160977684
• PubChem CID: 1427946

CALCULATED PROPERTIES

• Acid pKa: 3.3701906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5558748
• LogD (pH = 7.4): -3.8220754
• Log P: -0.6195337
• Molar Refractivity: 42.5901 cm^3
• Polarizability: 15.4354315 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%