2-[4-(4H-1,2,4-triazol-4-yl)phenoxymethyl]pyridine

• ChemBase ID: 492362
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: n1(cnnc1)c1ccc(OCc2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)COc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C14H12N4O/c1-2-8-15-12(3-1)9-19-14-6-4-13(5-7-14)18-10-16-17-11-18/h1-8,10-11H,9H2
• InChIKey: AUWDGEBYKYBVPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4H-1,2,4-triazol-4-yl)phenoxymethyl]pyridine
• IUPAC Traditional name: 2-[4-(1,2,4-triazol-4-yl)phenoxymethyl]pyridine
• Synonyms: 2-{[4-(4H-1,2,4-triazol-4-yl)phenoxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1985496
• LogD (pH = 7.4): 1.2064582
• Log P: 1.20656
• Molar Refractivity: 82.6193 cm^3
• Polarizability: 27.738968 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -0.54
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4