1-(2,5-dichlorophenyl)-3-methyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 519346
• Molecular Formular: C15H17Cl2N3O
• Molecular Mass: 326.22098
• Monoisotopic Mass: 325.07486754
• SMILES: n1(c(nc(n1)C)CC1COCCC1)c1cc(ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)n1nc(nc1CC1CCCOC1)C)Cl
• InChI: InChI=1S/C15H17Cl2N3O/c1-10-18-15(7-11-3-2-6-21-9-11)20(19-10)14-8-12(16)4-5-13(14)17/h4-5,8,11H,2-3,6-7,9H2,1H3
• InChIKey: RNZIDXUNKYMCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)-3-methyl-5-(oxan-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)-3-methyl-5-(oxan-3-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,5-dichlorophenyl)-3-methyl-5-(tetrahydro-2H-pyran-3-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.741586
• LogD (pH = 7.4): 3.7418387
• Log P: 3.7418418
• Molar Refractivity: 85.5173 cm^3
• Polarizability: 32.99146 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.43