5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 442923
• Molecular Formular: C10H11ClF3N5
• Molecular Mass: 293.6760496
• Monoisotopic Mass: 293.06550772
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)Cn1nc(c(c1)Cl)C
• Canonical SMILES: Cc1nn(c(n1)Cn1cc(c(n1)C)Cl)CC(F)(F)F
• InChI: InChI=1S/C10H11ClF3N5/c1-6-8(11)3-18(16-6)4-9-15-7(2)17-19(9)5-10(12,13)14/h3H,4-5H2,1-2H3
• InChIKey: CCYANFUAMQEIBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.132233
• Log P: 2.1322362
• Molar Refractivity: 86.4493 cm^3
• Polarizability: 23.07734 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1319706

供应商提供(Chembridge)

• Log P: 2.44
• LOG S: -3.43
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0