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

• ChemBase ID: 310875
• Molecular Formular: C4H6N4O2S
• Molecular Mass: 174.18104
• Monoisotopic Mass: 174.02114645
• SMILES: n1c(n[nH]c1SCC(=O)O)N
• Canonical SMILES: Nc1nc([nH]n1)SCC(=O)O
• InChI: InChI=1S/C4H6N4O2S/c5-3-6-4(8-7-3)11-1-2(9)10/h1H2,(H,9,10)(H3,5,6,7,8)
• InChIKey: ZMQLPHICWYKYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 401638-68-4
• MDL Number: MFCD08273690

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.479201
• LogD (pH = 7.4): -3.545899
• Log P: -0.21028583
• Molar Refractivity: 42.0303 cm^3
• Polarizability: 14.858749 Å^3
• Polar Surface Area: 104.89 Å^2