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

• ChemBase ID: 121150
• Molecular Formular: C12H14BrN3
• Molecular Mass: 280.16366
• Monoisotopic Mass: 279.03710946
• SMILES: n1c(nn(c1C)CCCc1ccccc1)Br
• Canonical SMILES: Brc1nn(c(n1)C)CCCc1ccccc1
• InChI: InChI=1S/C12H14BrN3/c1-10-14-12(13)15-16(10)9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
• InChIKey: AWRMYZJVXOAHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215503
• PubChem CID: 71308064

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.353957
• Log P: 3.3539572
• Molar Refractivity: 80.6423 cm^3
• Polarizability: 25.857582 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3539476