1-(2,4-difluorophenyl)-5-(5-methoxypentyl)-1H-1,2,4-triazole

• ChemBase ID: 491007
• Molecular Formular: C14H17F2N3O
• Molecular Mass: 281.3010864
• Monoisotopic Mass: 281.13396862
• SMILES: n1(c2c(cc(cc2)F)F)c(ncn1)CCCCCOC
• Canonical SMILES: COCCCCCc1ncnn1c1ccc(cc1F)F
• InChI: InChI=1S/C14H17F2N3O/c1-20-8-4-2-3-5-14-17-10-18-19(14)13-7-6-11(15)9-12(13)16/h6-7,9-10H,2-5,8H2,1H3
• InChIKey: JQUTXQCRDVASDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-5-(5-methoxypentyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-5-(5-methoxypentyl)-1,2,4-triazole
• Synonyms: 1-(2,4-difluorophenyl)-5-(5-methoxypentyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0213783
• LogD (pH = 7.4): 3.021699
• Log P: 3.021703
• Molar Refractivity: 73.5771 cm^3
• Polarizability: 27.564964 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -3.37
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 7