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ZINC00882590 2-[[5-(4-methanesulfonamidophenyl)-4-methyl-1,2,,4-triazo

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摘 要:ZINC00882590 2-[[5-(4-methanesulfonamidophenyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide,Canonical SMILES: CN1C(=NN=C1SCC(=O)NCC2CCCO2)C3=CC=C(C=C3)NS(=O)(=O)C,Isomeric SMILES: CN1C(=NN=C1SCC(=O)NC[C@@H]2CCCO2)C3=C
[Synonyms]
ZINC00882590
[Structure]
ZINC00882590 2-[[5-(4-methanesulfonamidophenyl)-4-methyl-1,2,,4-triazo

[ Properties Computed from Structure]
Molecular Weight425.52562 [g/mol]
Molecular FormulaC17H23N5O4S2
XLogP2.6
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count4
Exact Mass425.119146
MonoIsotopic Mass425.119146
Topological Polar Surface Area115
Heavy Atom Count28
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-[[5-(4-methanesulfonamidophenyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
Canonical SMILES: CN1C(=NN=C1SCC(=O)NCC2CCCO2)C3=CC=C(C=C3)NS(=O)(=O)C
Isomeric SMILES: CN1C(=NN=C1SCC(=O)NC[C@@H]2CCCO2)C3=CC=C(C=C3)NS(=O)(=O)C
InChI: InChI=1/C17H23N5O4S2/c1-22-16(12-5-7-13(8-6-12)21-28(2,
24)25)19-20-17(22)27-11-15(23)18-10-14-4-3-9-26-14/h5-8,14,21H,3-4,
9-11H2,1-2H3,(H,18,23)/t14-/m0/s1/f/h18H

 
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