1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 483700
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: n1(c(nc(n1)CC(C)C)C1OCCOC1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1COCCO1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)9-17-19-18(16-11-22-7-8-23-16)21(20-17)15-10-13(3)5-6-14(15)4/h5-6,10,12,16H,7-9,11H2,1-4H3
• InChIKey: LJJOZLWQPVLYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(2,5-dimethylphenyl)-5-(1,4-dioxan-2-yl)-3-isobutyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.074034
• LogD (pH = 7.4): 4.0740395
• Log P: 4.0740395
• Molar Refractivity: 91.791 cm^3
• Polarizability: 35.35285 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.44
• LOG S: -4.44
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4