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

• ChemBase ID: 551493
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1c(n[nH]c1CCOCC)c1cnccc1
• Canonical SMILES: CCOCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C11H14N4O/c1-2-16-7-5-10-13-11(15-14-10)9-4-3-6-12-8-9/h3-4,6,8H,2,5,7H2,1H3,(H,13,14,15)
• InChIKey: CXXLPOVJBLUAIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.52
• LOG S: -1.23
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 72.5158 cm^3
• Polarizability: 23.611725 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.291188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2711825
• LogD (pH = 7.4): 1.2726649
• Log P: 1.2781396