N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 729756
• Molecular Formular: C11H12F3N5
• Molecular Mass: 271.2416896
• Monoisotopic Mass: 271.10448007
• SMILES: C(c1c(nccc1)NCCc1ncnn1C)(F)(F)F
• Canonical SMILES: Cn1ncnc1CCNc1ncccc1C(F)(F)F
• InChI: InChI=1S/C11H12F3N5/c1-19-9(17-7-18-19)4-6-16-10-8(11(12,13)14)3-2-5-15-10/h2-3,5,7H,4,6H2,1H3,(H,15,16)
• InChIKey: OKFLIRINLKMPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
• Synonyms: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.890192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0963923
• LogD (pH = 7.4): 1.46871
• Log P: 1.4766502
• Molar Refractivity: 77.0986 cm^3
• Polarizability: 22.712332 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.63
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5