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STK232402,ZINC00919721,BAS 04210646, N-(3-acetylphenyl)-2-[(5-furan-2-

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摘 要:STK232402,ZINC00919721,BAS 04210646, N-(3-acetylphenyl)-2-[(5-furan-2-yl-4-methyl-1,2,,4-triazol-3-yl)sulfanyl]acetamide,Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=CO3,InChI: InChI=1/C17H16N4O3S/c1-11(22)12-5-3-6-13(9-12)18-15(23)
[Synonyms]
STK232402
ZINC00919721
BAS 04210646

[Structure]
STK232402,ZINC00919721,BAS 04210646, N-(3-acetylphenyl)-2-[(5-furan-2-

[ Properties Computed from Structure]
Molecular Weight356.39894 [g/mol]
Molecular FormulaC17H16N4O3S
XLogP3.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count4
Exact Mass356.094311
MonoIsotopic Mass356.094311
Topological Polar Surface Area90
Heavy Atom Count25
Formal Charge0
Complexity493
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-(3-acetylphenyl)-2-[(5-furan-2-yl-4-methyl-1,2,
4-triazol-3-yl)sulfanyl]acetamide
Canonical SMILES: CC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=CO3
InChI: InChI=1/C17H16N4O3S/c1-11(22)12-5-3-6-13(9-12)18-15(23)10-25-17-20-19-16
(21(17)2)14-7-4-8-24-14/h3-9H,10H2,1-2H3,(H,18,23)/f/h18H

 
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