methyl 2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)acetate

• ChemBase ID: 121043
• Molecular Formular: C5H5BrN4O4
• Molecular Mass: 265.0216
• Monoisotopic Mass: 263.94941666
• SMILES: c1(nc(n(n1)CC(=O)OC)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(n1)Br)CC(=O)OC
• InChI: InChI=1S/C5H5BrN4O4/c1-14-3(11)2-9-4(6)7-5(8-9)10(12)13/h2H2,1H3
• InChIKey: HDJSFPHJDGOMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetate
• Synonyms: methyl 2-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)acetate

Database IDs

• PubChem SID: 162215396
• PubChem CID: 12483691

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0213009
• LogD (pH = 7.4): 1.0213009
• Log P: 1.0213009
• Molar Refractivity: 59.8847 cm^3
• Polarizability: 18.057531 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0