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N-[4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,,4-triazol-3-yl]

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摘 要: N-[4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,,4-triazol-3-yl]phenyl]methanesulfonamide,Canonical SMILES: CN1C(=NN=C1SCCN2CCCCC2)C3=CC=C(C=C3)NS(=O)(=O)C,InChI: InChI=1/C17H25N5O2S2/c1-21-16(14-6-8-15(9-7-14)20-26(2,,23)24)18-19-17(21)25-13-1
[Synonyms]

[Structure]
 N-[4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,,4-triazol-3-yl]

[ Properties Computed from Structure]
Molecular Weight395.5427 [g/mol]
Molecular FormulaC17H25N5O2S2
XLogP4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass395.144966
MonoIsotopic Mass395.144966
Topological Polar Surface Area80.1
Heavy Atom Count26
Formal Charge0
Complexity528
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,
4-triazol-3-yl]phenyl]methanesulfonamide
Canonical SMILES: CN1C(=NN=C1SCCN2CCCCC2)C3=CC=C(C=C3)NS(=O)(=O)C
InChI: InChI=1/C17H25N5O2S2/c1-21-16(14-6-8-15(9-7-14)20-26(2,
23)24)18-19-17(21)25-13-12-22-10-4-3-5-11-22/h6-9,20H,3-5,10-13H2,1-2H3

 
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