4-methanesulfonyl-2-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

• ChemBase ID: 583426
• Molecular Formular: C11H15N5O3S2
• Molecular Mass: 329.3985
• Monoisotopic Mass: 329.06163137
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)c2nccs2)OCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCOC(C1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C11H15N5O3S2/c1-21(17,18)16-3-4-19-9(7-16)6-15-8-10(13-14-15)11-12-2-5-20-11/h2,5,8-9H,3-4,6-7H2,1H3
• InChIKey: LOAFAFHBFNHGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine
• IUPAC Traditional name: 4-methanesulfonyl-2-{[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]methyl}morpholine
• Synonyms: 4-(methylsulfonyl)-2-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.32853836
• LogD (pH = 7.4): -0.32851264
• Log P: -0.3285123
• Molar Refractivity: 97.8924 cm^3
• Polarizability: 30.824202 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.1
• LOG S: -2.83
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 3