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

• ChemBase ID: 124915
• Molecular Formular: C11H12BrN3
• Molecular Mass: 266.13708
• Monoisotopic Mass: 265.0214594
• SMILES: n1c(nn(c1)CCCc1ccccc1)Br
• Canonical SMILES: Brc1ncn(n1)CCCc1ccccc1
• InChI: InChI=1S/C11H12BrN3/c12-11-13-9-15(14-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
• InChIKey: KNRHAPYNVGMQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219268
• PubChem CID: 52897353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2308905
• LogD (pH = 7.4): 3.2308924
• Log P: 3.2308924
• Molar Refractivity: 76.2016 cm^3
• Polarizability: 24.109013 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true