3-bromo-5-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole hydrobromide

• ChemBase ID: 121040
• Molecular Formular: C11H13Br2N3
• Molecular Mass: 347.04902
• Monoisotopic Mass: 344.94762143
• SMILES: n1c(nn(c1C)CCc1ccccc1)Br.Br
• Canonical SMILES: Brc1nn(c(n1)C)CCc1ccccc1.Br
• InChI: InChI=1S/C11H12BrN3.BrH/c1-9-13-11(12)14-15(9)8-7-10-5-3-2-4-6-10;/h2-6H,7-8H2,1H3;1H
• InChIKey: GCGJCGVMMOXLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole hydrobromide
• IUPAC Traditional name: 3-bromo-5-methyl-1-(2-phenylethyl)-1,2,4-triazole hydrobromide
• Synonyms: 3-bromo-5-methyl-1-phenethyl-1H-1,2,4-triazole hydrobromide

Database IDs

• PubChem SID: 162215393
• PubChem CID: 71308040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9093792
• LogD (pH = 7.4): 2.9093883
• Log P: 2.9093883
• Molar Refractivity: 76.0413 cm^3
• Polarizability: 24.03381 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr