2-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 514271
• Molecular Formular: C13H16N8
• Molecular Mass: 284.31974
• Monoisotopic Mass: 284.14979255
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C13H16N8/c1-9-7-11(3-5-15-9)21-13(16-10(2)18-21)12-8-20(6-4-14)19-17-12/h3,5,7-8H,4,6,14H2,1-2H3
• InChIKey: GEVMSPUGTYRVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: (2-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.3575883
• LogD (pH = 7.4): -2.518196
• Log P: 0.2825274
• Molar Refractivity: 100.5926 cm^3
• Polarizability: 30.500246 Å^3
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.19
• LOG S: -1.41
• Polar Surface Area: 100.33 Å^2
• Rotatable Bonds: 4