3-[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 549201
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1c(nn(c1CCOc1ccccc1)C)c1cnccc1
• Canonical SMILES: Cn1nc(nc1CCOc1ccccc1)c1cccnc1
• InChI: InChI=1S/C16H16N4O/c1-20-15(9-11-21-14-7-3-2-4-8-14)18-16(19-20)13-6-5-10-17-12-13/h2-8,10,12H,9,11H2,1H3
• InChIKey: FBFFSVXSAQHAIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 3-[1-methyl-5-(2-phenoxyethyl)-1,2,4-triazol-3-yl]pyridine
• Synonyms: 3-[1-methyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.674813
• LogD (pH = 7.4): 2.6815648
• Log P: 2.6816516
• Molar Refractivity: 102.4919 cm^3
• Polarizability: 31.272264 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -3.53
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5