1-benzyl-5-(ethoxymethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 692944
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(nn(c1COCC)Cc1ccccc1)C1CCOCC1
• Canonical SMILES: CCOCc1nc(nn1Cc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C17H23N3O2/c1-2-21-13-16-18-17(15-8-10-22-11-9-15)19-20(16)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
• InChIKey: SFVDESZRWACQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(ethoxymethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-5-(ethoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
• Synonyms: 1-benzyl-5-(ethoxymethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.543454
• LogD (pH = 7.4): 2.5434663
• Log P: 2.5434666
• Molar Refractivity: 97.7659 cm^3
• Polarizability: 32.91366 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.01
• LOG S: -3.12
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6