5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 522156
• Molecular Formular: C11H12F3N5O2S
• Molecular Mass: 335.3054896
• Monoisotopic Mass: 335.06638031
• SMILES: c1(c2c(nc[nH]2)C(=O)O)n(nc(n1)CCSC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1[nH]cnc1C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C11H12F3N5O2S/c1-22-3-2-6-17-9(19(18-6)4-11(12,13)14)7-8(10(20)21)16-5-15-7/h5H,2-4H2,1H3,(H,15,16)(H,20,21)
• InChIKey: UGVXTAOHBYYWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}-1H-imidazole-4-carboxylic acid
• Synonyms: 5-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9073973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46002856
• LogD (pH = 7.4): -1.6734729
• Log P: 0.74649125
• Molar Refractivity: 96.1093 cm^3
• Polarizability: 27.37866 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -3.89
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7