2-(1H-1,2,4-triazol-3-ylsulfanyl)acetic acid

• ChemBase ID: 13948
• Molecular Formular: C4H5N3O2S
• Molecular Mass: 159.1664
• Monoisotopic Mass: 159.01024742
• SMILES: c1(SCC(=O)O)[nH]cnn1
• Canonical SMILES: OC(=O)CSc1nnc[nH]1
• InChI: InChI=1S/C4H5N3O2S/c8-3(9)1-10-4-5-2-6-7-4/h2H,1H2,(H,8,9)(H,5,6,7)
• InChIKey: ZENBUDIZSYJIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-3-ylsulfanyl)acetic acid; 2-(4H-1,2,4-triazol-3-ylsulfanyl)acetic acid; 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1H-1,2,4-triazol-3-ylsulfanyl)acetic acid; (4H-1,2,4-triazol-3-ylsulfanyl)acetic acid; (2H-1,2,4-triazol-3-ylsulfanyl)acetic acid
• Synonyms: (1H-1,2,4-triazol-3-ylthio)acetic acid; (4H-1,2,4-Triazol-3-ylsulfanyl)acetic acid; (1H-1,2,4-triazol-5-ylthio)acetic acid

Database IDs

• CAS Number: 24127-58-0
• MDL Number: MFCD03249793; MFCD01048972
• PubChem SID: 160977255
• PubChem CID: 646171

CALCULATED PROPERTIES

• Acid pKa: 3.0023766
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.435279
• LogD (pH = 7.4): -3.422692
• Log P: 0.064562745
• Molar Refractivity: 37.8566 cm^3
• Polarizability: 13.698054 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.291

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%