methyl 5-nitro-2H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76810
• Molecular Formular: C4H4N4O4
• Molecular Mass: 172.09896
• Monoisotopic Mass: 172.02325463
• SMILES: [N+](=O)(c1n[nH]nc1C(=O)OC)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]nc1C(=O)OC
• InChI: InChI=1S/C4H4N4O4/c1-12-4(9)2-3(8(10)11)6-7-5-2/h1H3,(H,5,6,7)
• InChIKey: VZOGVAWHFFOYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-2H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 5-nitro-2H-1,2,3-triazole-4-carboxylate
• Synonyms: Methyl 5-nitro-2H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD03410232
• PubChem SID: 162041712
• PubChem CID: 1263601

CALCULATED PROPERTIES

• Acid pKa: 7.961688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22403793
• LogD (pH = 7.4): 0.12311186
• Log P: 0.22549869
• Molar Refractivity: 37.9655 cm^3
• Polarizability: 12.99775 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant