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

• ChemBase ID: 121151
• Molecular Formular: C6H8BrN3O2
• Molecular Mass: 234.05062
• Monoisotopic Mass: 232.97998851
• SMILES: n1c(nn(c1C)CC(=O)OC)Br
• Canonical SMILES: Cc1nc(nn1CC(=O)OC)Br
• InChI: InChI=1S/C6H8BrN3O2/c1-4-8-6(7)9-10(4)3-5(11)12-2/h3H2,1-2H3
• InChIKey: VDSRSFRUQKXKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215504
• PubChem CID: 60175648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5201238
• LogD (pH = 7.4): 0.52013135
• Log P: 0.52013147
• Molar Refractivity: 57.5274 cm^3
• Polarizability: 17.569674 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true