3-({[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 855025
• Molecular Formular: C14H16F2N4O2S
• Molecular Mass: 342.3642464
• Monoisotopic Mass: 342.09620321
• SMILES: n1(c(ncn1)CN(C1CS(=O)(=O)CC1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1c1ccc(cc1F)F
• InChI: InChI=1S/C14H16F2N4O2S/c1-19(11-4-5-23(21,22)8-11)7-14-17-9-18-20(14)13-3-2-10(15)6-12(13)16/h2-3,6,9,11H,4-5,7-8H2,1H3
• InChIKey: JKSZCWKWUQHDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-{[1-(2,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3892546
• LogD (pH = 7.4): 0.4517377
• Log P: 0.45259538
• Molar Refractivity: 82.4473 cm^3
• Polarizability: 32.00908 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.81
• LOG S: -1.38
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4