N-{2-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

• ChemBase ID: 475968
• Molecular Formular: C16H19FN4O3S
• Molecular Mass: 366.4104632
• Monoisotopic Mass: 366.11618971
• SMILES: n1(c(nc(n1)C)CCNC(=O)c1c(F)cccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: Cc1nn(c(n1)CCNC(=O)c1ccccc1F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19FN4O3S/c1-11-19-15(21(20-11)12-7-9-25(23,24)10-12)6-8-18-16(22)13-4-2-3-5-14(13)17/h2-5,12H,6-10H2,1H3,(H,18,22)
• InChIKey: VAISNHYVQPKXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide
• IUPAC Traditional name: N-{2-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
• Synonyms: N-{2-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27433944
• LogD (pH = 7.4): 0.2744116
• Log P: 0.27441305
• Molar Refractivity: 102.1414 cm^3
• Polarizability: 34.7475 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.42
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 5