3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid

• ChemBase ID: 59287
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1c([nH]nc1N)CCC(=O)O
• Canonical SMILES: Nc1nc([nH]n1)CCC(=O)O
• InChI: InChI=1S/C5H8N4O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H3,6,7,8,9)
• InChIKey: AKCLMRLUECNBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid; 3-(3-amino-1H-1,2,4-triazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid; 3-(5-amino-2H-1,2,4-triazol-3-yl)propanoic acid
• Synonyms: 3-(5-amino-1H-1,2,4-triazol-3-yl)propanoic acid; 3-(3-Amino-1H-1,2,4-triazol-5-yl)propanoic acid

Database IDs

• CAS Number: 933753-12-9
• MDL Number: MFCD01140005; MFCD00487256
• PubChem SID: 162064050
• PubChem CID: 25248730

CALCULATED PROPERTIES

• Acid pKa: 3.0283487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1335375
• LogD (pH = 7.4): -3.563255
• Log P: -1.531446
• Molar Refractivity: 38.6109 cm^3
• Polarizability: 13.602167 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false