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

• ChemBase ID: 33612
• Molecular Formular: C6H8N4O4
• Molecular Mass: 200.15212
• Monoisotopic Mass: 200.05455476
• SMILES: c1(ncn(n1)CC(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(cn1)CC(=O)OCC
• InChI: InChI=1S/C6H8N4O4/c1-2-14-5(11)3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
• InChIKey: IJKYMLBNYHCLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00297199
• PubChem SID: 160996919
• PubChem CID: 1276711

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31404176
• LogD (pH = 7.4): 0.31404176
• Log P: 0.31404176
• Molar Refractivity: 57.0085 cm^3
• Polarizability: 16.58566 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false