2-(3-methoxyphenoxy)-5-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 412168
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: n1(cnnc1)c1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)n1cnnc1
• InChI: InChI=1S/C14H12N4O2/c1-19-12-3-2-4-13(7-12)20-14-6-5-11(8-15-14)18-9-16-17-10-18/h2-10H,1H3
• InChIKey: NHQQQAJQUVBDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)-5-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-(3-methoxyphenoxy)-5-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 2-(3-methoxyphenoxy)-5-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4951545
• LogD (pH = 7.4): 1.495357
• Log P: 1.4953597
• Molar Refractivity: 85.0832 cm^3
• Polarizability: 28.484812 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -2.22
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4