3-{3-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-4-yl}pyridine

• ChemBase ID: 465932
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1(n(cnn1)c1cnccc1)C(OC(C)C)C
• Canonical SMILES: CC(OC(c1nncn1c1cccnc1)C)C
• InChI: InChI=1S/C12H16N4O/c1-9(2)17-10(3)12-15-14-8-16(12)11-5-4-6-13-7-11/h4-10H,1-3H3
• InChIKey: NPLSNJVOLTVGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-4-yl}pyridine
• IUPAC Traditional name: 3-[3-(1-isopropoxyethyl)-1,2,4-triazol-4-yl]pyridine
• Synonyms: 3-[3-(1-isopropoxyethyl)-4H-1,2,4-triazol-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7093443
• LogD (pH = 7.4): 0.8472077
• Log P: 0.8493766
• Molar Refractivity: 76.6211 cm^3
• Polarizability: 25.532814 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: 1.16
• LOG S: -1.89
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 4