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

• ChemBase ID: 484456
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: n1c(nn(c1C1COCC1)CCCC)c1oc(cc1)C
• Canonical SMILES: CCCCn1nc(nc1C1COCC1)c1ccc(o1)C
• InChI: InChI=1S/C15H21N3O2/c1-3-4-8-18-15(12-7-9-19-10-12)16-14(17-18)13-6-5-11(2)20-13/h5-6,12H,3-4,7-10H2,1-2H3
• InChIKey: GUZVEIKIRFSHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-3-(5-methylfuran-2-yl)-5-(oxolan-3-yl)-1,2,4-triazole
• Synonyms: 1-butyl-3-(5-methyl-2-furyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7417958
• LogD (pH = 7.4): 2.7418046
• Log P: 2.7418046
• Molar Refractivity: 99.3972 cm^3
• Polarizability: 29.713228 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.45
• LOG S: -3.3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5