1-cyclohexyl-5-(2,6-difluorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 862052
• Molecular Formular: C14H15F2N3
• Molecular Mass: 263.2858064
• Monoisotopic Mass: 263.12340394
• SMILES: c1(n(ncn1)C1CCCCC1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1ncnn1C1CCCCC1)F
• InChI: InChI=1S/C14H15F2N3/c15-11-7-4-8-12(16)13(11)14-17-9-18-19(14)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2
• InChIKey: KQGCAJHIQITHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-5-(2,6-difluorophenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-5-(2,6-difluorophenyl)-1,2,4-triazole
• Synonyms: 1-cyclohexyl-5-(2,6-difluorophenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8240178
• LogD (pH = 7.4): 3.8240306
• Log P: 3.8240309
• Molar Refractivity: 90.6841 cm^3
• Polarizability: 26.125021 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.63
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2