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

• ChemBase ID: 527505
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: n1(cnnc1)CCCOc1cnccc1
• Canonical SMILES: c1ccc(cn1)OCCCn1cnnc1
• InChI: InChI=1S/C10H12N4O/c1-3-10(7-11-4-1)15-6-2-5-14-8-12-13-9-14/h1,3-4,7-9H,2,5-6H2
• InChIKey: VFFONDAFOPSPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46579307
• LogD (pH = 7.4): -0.3966387
• Log P: -0.39566287
• Molar Refractivity: 57.3864 cm^3
• Polarizability: 21.095684 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: -0.08
• LOG S: -1.94
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5