1-tert-butyl-5-(cyclopent-3-en-1-yl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 704034
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: n1c(n(nc1C1CCOCC1)C(C)(C)C)C1CC=CC1
• Canonical SMILES: CC(n1nc(nc1C1CC=CC1)C1CCOCC1)(C)C
• InChI: InChI=1S/C16H25N3O/c1-16(2,3)19-15(13-6-4-5-7-13)17-14(18-19)12-8-10-20-11-9-12/h4-5,12-13H,6-11H2,1-3H3
• InChIKey: PBRMIWHCZRWDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8696198
• LogD (pH = 7.4): 2.8698645
• Log P: 2.8698676
• Molar Refractivity: 93.4747 cm^3
• Polarizability: 30.786854 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -3.13
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3