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

• ChemBase ID: 120724
• Molecular Formular: C8H14BrN3
• Molecular Mass: 232.12086
• Monoisotopic Mass: 231.03710946
• SMILES: n1c(nn(c1C)CCC(C)C)Br
• Canonical SMILES: CC(CCn1nc(nc1C)Br)C
• InChI: InChI=1S/C8H14BrN3/c1-6(2)4-5-12-7(3)10-8(9)11-12/h6H,4-5H2,1-3H3
• InChIKey: XJECLEDZLMXSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methyl-1-(3-methylbutyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-methyl-1-(3-methylbutyl)-1,2,4-triazole
• Synonyms: 3-bromo-1-isopentyl-5-methyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215077
• PubChem CID: 56723818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5071628
• LogD (pH = 7.4): 2.507172
• Log P: 2.507172
• Molar Refractivity: 65.0959 cm^3
• Polarizability: 20.11688 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true