3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazole

• ChemBase ID: 487126
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1(nc(nc1C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCc1nc(n(n1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C14H19N3O2/c1-11-15-14(7-8-18-2)16-17(11)10-12-5-4-6-13(9-12)19-3/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: NUXKWEJYXKKAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-5-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazole
• Synonyms: 1-(3-methoxybenzyl)-3-(2-methoxyethyl)-5-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8835223
• LogD (pH = 7.4): 1.884119
• Log P: 1.8841267
• Molar Refractivity: 85.4292 cm^3
• Polarizability: 28.029016 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: 1.35
• LOG S: -2.26
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6