3-{5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 406233
• Molecular Formular: C11H10N6O
• Molecular Mass: 242.2367
• Monoisotopic Mass: 242.09160897
• SMILES: n1c(noc1CCn1cnnc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)CCn1cnnc1
• InChI: InChI=1S/C11H10N6O/c1-2-9(6-12-4-1)11-15-10(18-16-11)3-5-17-7-13-14-8-17/h1-2,4,6-8H,3,5H2
• InChIKey: YEYAHNJRRQQYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.069611005
• LogD (pH = 7.4): -0.06360695
• Log P: -0.063529804
• Molar Refractivity: 76.635 cm^3
• Polarizability: 23.917015 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.32
• LOG S: -1.15
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 4