4-{3-[(1E)-pent-1-en-1-yl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 708855
• Molecular Formular: C13H15N3
• Molecular Mass: 213.2783
• Monoisotopic Mass: 213.1265975
• SMILES: n1(cnnc1)c1cc(/C=C/CCC)ccc1
• Canonical SMILES: CCC/C=C/c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C13H15N3/c1-2-3-4-6-12-7-5-8-13(9-12)16-10-14-15-11-16/h4-11H,2-3H2,1H3/b6-4+
• InChIKey: XBPOMIRLGBRAOY-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1E)-pent-1-en-1-yl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{3-[(1E)-pent-1-en-1-yl]phenyl}-1,2,4-triazole
• Synonyms: 4-{3-[(1E)-pent-1-en-1-yl]phenyl}-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7882972
• LogD (pH = 7.4): 2.7884314
• Log P: 2.788433
• Molar Refractivity: 78.7844 cm^3
• Polarizability: 25.611633 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -3.65
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4