ethyl 5-amino-4H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 67132
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1nc([nH]c1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc([nH]1)N
• InChI: InChI=1S/C5H8N4O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
• InChIKey: MLVNUTAJXZZPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-4H-1,2,4-triazole-3-carboxylate; ethyl 3-amino-1H-1,2,4-triazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-amino-4H-1,2,4-triazole-3-carboxylate; ethyl 5-amino-2H-1,2,4-triazole-3-carboxylate
• Synonyms: Ethyl 5-amino-4H-[1,2,4]triazole-3-carboxylate

Database IDs

• CAS Number: 63666-11-5
• MDL Number: MFCD00186115
• PubChem SID: 162032868
• PubChem CID: 98568

CALCULATED PROPERTIES

• Acid pKa: 6.669428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73783576
• LogD (pH = 7.4): -1.297556
• Log P: -0.71252203
• Molar Refractivity: 39.6538 cm^3
• Polarizability: 13.834931 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%