5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 506246
• Molecular Formular: C14H16FN3
• Molecular Mass: 245.2953432
• Monoisotopic Mass: 245.13282575
• SMILES: C1(C(C1)(C)C)(c1ncnn1C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)c1ncnn1C
• InChI: InChI=1S/C14H16FN3/c1-13(2)8-14(13,12-16-9-17-18(12)3)10-6-4-5-7-11(10)15/h4-7,9H,8H2,1-3H3
• InChIKey: YVDHXSLFNKBULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1,2,4-triazole
• Synonyms: 5-[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0368507
• LogD (pH = 7.4): 3.0370314
• Log P: 3.0370336
• Molar Refractivity: 90.3059 cm^3
• Polarizability: 25.665918 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.46
• LOG S: -3.09
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2