3-(1-methoxyethyl)-4-(naphthalen-1-yl)-4H-1,2,4-triazole

• ChemBase ID: 667529
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: n1(c(nnc1)C(OC)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(c1nncn1c1cccc2c1cccc2)C
• InChI: InChI=1S/C15H15N3O/c1-11(19-2)15-17-16-10-18(15)14-9-5-7-12-6-3-4-8-13(12)14/h3-11H,1-2H3
• InChIKey: OUJMXXWWQYGVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methoxyethyl)-4-(naphthalen-1-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-methoxyethyl)-4-(naphthalen-1-yl)-1,2,4-triazole
• Synonyms: 3-(1-methoxyethyl)-4-(1-naphthyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 86.0608 cm^3
• Polarizability: 30.30315 Å^3
• 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): 2.2830994
• LogD (pH = 7.4): 2.2831423
• Log P: 2.2831428

供应商提供(Chembridge)

• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -3.61