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

• ChemBase ID: 309381
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: n1c(nn(c1)CC(=O)OCC)Br
• Canonical SMILES: CCOC(=O)Cn1cnc(n1)Br
• InChI: InChI=1S/C6H8BrN3O2/c1-2-12-5(11)3-10-4-8-6(7)9-10/h4H,2-3H2,1H3
• InChIKey: PBUXBPCBEQVRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1243250-13-6
• MDL Number: MFCD17078879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7538731
• LogD (pH = 7.4): 0.75387466
• Log P: 0.75387466
• Molar Refractivity: 57.8353 cm^3
• Polarizability: 17.637644 Å^3
• Polar Surface Area: 57.01 Å^2