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

• ChemBase ID: 124414
• Molecular Formular: C5H6BrN3O2
• Molecular Mass: 220.02404
• Monoisotopic Mass: 218.96433845
• SMILES: n1c(nn(c1)CC(=O)OC)Br
• Canonical SMILES: COC(=O)Cn1cnc(n1)Br
• InChI: InChI=1S/C5H6BrN3O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3
• InChIKey: MOHORHHADUWSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 709021-70-5
• MDL Number: MFCD00479131
• PubChem SID: 162218767
• PubChem CID: 4095457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39706516
• LogD (pH = 7.4): 0.3970667
• Log P: 0.39706674
• Molar Refractivity: 53.0867 cm^3
• Polarizability: 15.861079 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true