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N-(4-acetamidophenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,,4-triazol

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摘 要: N-(4-acetamidophenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)O,InChI: InChI=1/C19H19N5O3S/c1-12(25)20-14-5-7-15(8-6-14)21-17(27)11-28-19-23-,22-1
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight397.45086 [g/mol]
Molecular FormulaC19H19N5O3S
XLogP3
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count12
Exact Mass397.12086
MonoIsotopic Mass397.12086
Topological Polar Surface Area109
Heavy Atom Count28
Formal Charge0
Complexity536
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-[[5-(4-hydroxyphenyl)-4-methyl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)O
InChI: InChI=1/C19H19N5O3S/c1-12(25)20-14-5-7-15(8-6-14)21-17(27)11-28-19-23-
22-18(24(19)2)13-3-9-16(26)10-4-13/h3-10,26H,11H2,1-2H3,(H,20,25)(H,21,
27)/f/h20-21H

 
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