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ASN 02325043 N-(4-acetylphenyl)-2-[[5-[[(3-chlorophenyl)amino]methyl]-

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摘 要:ASN 02325043 N-(4-acetylphenyl)-2-[[5-[[(3-chlorophenyl)amino]methyl]-4-ethyl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)C)CNC3=CC(=CC=C3)Cl,InChI: InChI=1/C21H22ClN5O2S/c1-3-27-19(12-23-18-6-4-5-16
[Synonyms]
ASN 02325043
[Structure]
ASN 02325043 N-(4-acetylphenyl)-2-[[5-[[(3-chlorophenyl)amino]methyl]-

[ Properties Computed from Structure]
Molecular Weight443.94968 [g/mol]
Molecular FormulaC21H22ClN5O2S
XLogP4.8
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count9
Exact Mass443.118273
MonoIsotopic Mass443.118273
Topological Polar Surface Area88.9
Heavy Atom Count30
Formal Charge0
Complexity576
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-acetylphenyl)-2-[[5-[[(3-chlorophenyl)amino]methyl]-4-ethyl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)C)CNC3=CC(=CC=C3)Cl
InChI: InChI=1/C21H22ClN5O2S/c1-3-27-19(12-23-18-6-4-5-16(22)11-18)25-26-21(27)
30-13-20(29)24-17-9-7-15(8-10-17)14(2)28/h4-11,23H,3,12-13H2,1-2H3,(H,
24,29)/f/h24H

 
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