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

• ChemBase ID: 14103
• Molecular Formular: C4H6N4O2S
• Molecular Mass: 174.18104
• Monoisotopic Mass: 174.02114645
• SMILES: c1(n(cnn1)N)SCC(=O)O
• Canonical SMILES: Nn1cnnc1SCC(=O)O
• InChI: InChI=1S/C4H6N4O2S/c5-8-2-6-7-4(8)11-1-3(9)10/h2H,1,5H2,(H,9,10)
• InChIKey: OOZQXHIKVYNIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: (4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01048991
• PubChem SID: 160977410
• PubChem CID: 1933069

CALCULATED PROPERTIES

• Molar Refractivity: 43.5882 cm^3
• Polarizability: 14.86811 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.191464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9105215
• LogD (pH = 7.4): -5.044972
• Log P: -1.7984892

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false