3-(oxan-4-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 663805
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1c([nH]nc1C1CCOCC1)c1[nH]ccc1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc[nH]1
• InChI: InChI=1S/C11H14N4O/c1-2-9(12-5-1)11-13-10(14-15-11)8-3-6-16-7-4-8/h1-2,5,8,12H,3-4,6-7H2,(H,13,14,15)
• InChIKey: WMUOGQYQEYQJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(oxan-4-yl)-5-(1H-pyrrol-2-yl)-1H-1,2,4-triazole
• Synonyms: 5-(1H-pyrrol-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.14
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 0.04

JChem

• Molar Refractivity: 72.0325 cm^3
• Polarizability: 23.318115 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.682651
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4018908
• LogD (pH = 7.4): 1.2287117
• Log P: 1.404693