5-(2-methylbutan-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 448746
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: n1c([nH]nc1CCc1ccccc1)C(CC)(C)C
• Canonical SMILES: CCC(c1[nH]nc(n1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C15H21N3/c1-4-15(2,3)14-16-13(17-18-14)11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: PDPVAMIQBLMKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylbutan-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methylbutan-2-yl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-(1,1-dimethylpropyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7792387
• LogD (pH = 7.4): 4.7791834
• Log P: 4.7797136
• Molar Refractivity: 75.6109 cm^3
• Polarizability: 28.513971 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.06
• LOG S: -4.44
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5