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N-(4-acetamidophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,,4

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摘 要: N-(4-acetamidophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CC1=CC=CC=C1OCC2=NN=C(N2C)SCC(=O)NC3=CC=C(C=C3)NC(=O)C,InChI: InChI=1/C21H23N5O3S/c1-14-6-4-5-7-18(14)29-12-19-24-25-21(26(19)3)3
[Synonyms]

[Structure]
 N-(4-acetamidophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,,4

[ Properties Computed from Structure]
Molecular Weight425.50402 [g/mol]
Molecular FormulaC21H23N5O3S
XLogP3.3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count4
Exact Mass425.15216
MonoIsotopic Mass425.15216
Topological Polar Surface Area98.1
Heavy Atom Count30
Formal Charge0
Complexity573
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-acetamidophenyl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CC1=CC=CC=C1OCC2=NN=C(N2C)SCC(=O)NC3=CC=C(C=C3)NC(=O)C
InChI: InChI=1/C21H23N5O3S/c1-14-6-4-5-7-18(14)29-12-19-24-25-21(26(19)3)30-13-
20(28)23-17-10-8-16(9-11-17)22-15(2)27/h4-11H,12-13H2,1-3H3,(H,22,27)(H,
23,28)/f/h22-23H

 
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