1-(4-fluorophenyl)-5-[1-(methoxymethyl)cyclobutyl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 470235
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)c1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C15H18FN3O/c1-11-17-14(15(10-20-2)8-3-9-15)19(18-11)13-6-4-12(16)5-7-13/h4-7H,3,8-10H2,1-2H3
• InChIKey: YLQSKJLUULBYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-[1-(methoxymethyl)cyclobutyl]-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-[1-(methoxymethyl)cyclobutyl]-3-methyl-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-5-[1-(methoxymethyl)cyclobutyl]-3-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2292063
• LogD (pH = 7.4): 3.229296
• Log P: 3.2292972
• Molar Refractivity: 75.9024 cm^3
• Polarizability: 28.877285 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -3.48
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4