4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-5-methyl-2H-1,2,3-triazole

• ChemBase ID: 642294
• Molecular Formular: C12H10ClFN6
• Molecular Mass: 292.6994032
• Monoisotopic Mass: 292.06395025
• SMILES: c1(c2n[nH]nc2C)n(Cc2c(Cl)cccc2F)ncn1
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1c1n[nH]nc1C)Cl
• InChI: InChI=1S/C12H10ClFN6/c1-7-11(18-19-17-7)12-15-6-16-20(12)5-8-9(13)3-2-4-10(8)14/h2-4,6H,5H2,1H3,(H,17,18,19)
• InChIKey: KWIMJKCELAAICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-5-methyl-2H-1,2,3-triazole
• IUPAC Traditional name: 4-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-5-methyl-2H-1,2,3-triazole
• Synonyms: 4-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-5-methyl-2H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.836557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.256257
• LogD (pH = 7.4): 2.2547328
• Log P: 2.2562807
• Molar Refractivity: 95.7064 cm^3
• Polarizability: 27.21988 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.62
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3