N-methyl-N-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase ID: 761577
• Molecular Formular: C9H15F3N4O2S
• Molecular Mass: 300.3012096
• Monoisotopic Mass: 300.0867814
• SMILES: n1(c(nc(n1)C)CCN(S(=O)(=O)C)C)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)CCN(S(=O)(=O)C)C)CC(F)(F)F
• InChI: InChI=1S/C9H15F3N4O2S/c1-7-13-8(4-5-15(2)19(3,17)18)16(14-7)6-9(10,11)12/h4-6H2,1-3H3
• InChIKey: WTLLUUFAEUOLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{2-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• Synonyms: N-methyl-N-{2-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.36327747
• LogD (pH = 7.4): 0.36334488
• Log P: 0.36334574
• Molar Refractivity: 74.6513 cm^3
• Polarizability: 23.96071 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.12
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5