1-ethyl-3-(oxan-4-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 366368
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c(n(nc1C1CCOCC1)CC)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)n1cnnc1)C1CCOCC1
• InChI: InChI=1S/C17H20N6O/c1-2-23-17(20-16(21-23)13-7-9-24-10-8-13)14-3-5-15(6-4-14)22-11-18-19-12-22/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: QMYCUFRORUDZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(oxan-4-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-3-(oxan-4-yl)-5-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole
• Synonyms: 1-ethyl-3-(tetrahydro-2H-pyran-4-yl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4801615
• LogD (pH = 7.4): 1.4803625
• Log P: 1.4803652
• Molar Refractivity: 125.5254 cm^3
• Polarizability: 35.4144 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -2.96
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 4