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

• ChemBase ID: 801913
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c(ccc(c1)c1nn[nH]c1)OC
• Canonical SMILES: COc1ccc(cn1)c1c[nH]nn1
• InChI: InChI=1S/C8H8N4O/c1-13-8-3-2-6(4-9-8)7-5-10-12-11-7/h2-5H,1H3,(H,10,11,12)
• InChIKey: ODFFNSGVCTXBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-methoxy-5-(1H-1,2,3-triazol-4-yl)pyridine
• Synonyms: 2-METHOXY-5-(1H-1,2,3-TRIAZOL-4-YL)PYRIDINE

CALCULATED PROPERTIES

• Acid pKa: 9.872298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.148631
• LogD (pH = 7.4): 1.1472918
• Log P: 1.1487435
• Molar Refractivity: 47.4864 cm^3
• Polarizability: 18.835684 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%