ethyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate

• ChemBase ID: 33596
• Molecular Formular: C6H10N4O2
• Molecular Mass: 170.1692
• Monoisotopic Mass: 170.08037558
• SMILES: n1c(n[nH]c1N)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1n[nH]c(n1)N
• InChI: InChI=1S/C6H10N4O2/c1-2-12-5(11)3-4-8-6(7)10-9-4/h2-3H2,1H3,(H3,7,8,9,10)
• InChIKey: NWORJPBMFMZKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate
• Synonyms: Ethyl (5-amino-1H-1,2,4-triazol-3-yl)acetate

Database IDs

• MDL Number: MFCD05668081
• PubChem SID: 160996903
• PubChem CID: 2048020

CALCULATED PROPERTIES

• Acid pKa: 7.403483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29945585
• LogD (pH = 7.4): 0.037076082
• Log P: 0.32480094
• Molar Refractivity: 43.5794 cm^3
• Polarizability: 15.642177 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false