1-butyl-3-(oxan-4-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 763959
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: n1c(n(nc1C1CCOCC1)CCCC)C1COCC1
• Canonical SMILES: CCCCn1nc(nc1C1CCOC1)C1CCOCC1
• InChI: InChI=1S/C15H25N3O2/c1-2-3-7-18-15(13-6-10-20-11-13)16-14(17-18)12-4-8-19-9-5-12/h12-13H,2-11H2,1H3
• InChIKey: DGSOBFCFLAJSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9904087
• LogD (pH = 7.4): 1.9905938
• Log P: 1.990596
• Molar Refractivity: 89.8206 cm^3
• Polarizability: 29.897228 Å^3
• Polar Surface Area: 49.17 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.24
• Polar Surface Area: 49.17 Å^2