5-(butoxymethyl)-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 316150
• Molecular Formular: C12H18F3N3O
• Molecular Mass: 277.2860296
• Monoisotopic Mass: 277.14019687
• SMILES: n1c(nn(c1COCCCC)CC(F)(F)F)C1CC1
• Canonical SMILES: CCCCOCc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C12H18F3N3O/c1-2-3-6-19-7-10-16-11(9-4-5-9)17-18(10)8-12(13,14)15/h9H,2-8H2,1H3
• InChIKey: IIVXBZLVMPRXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butoxymethyl)-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(butoxymethyl)-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-(butoxymethyl)-3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0892172
• LogD (pH = 7.4): 3.089229
• Log P: 3.0892293
• Molar Refractivity: 76.3769 cm^3
• Polarizability: 23.890612 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.24
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8