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ZINC00917775,BAS 02255267, N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)-

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摘 要:ZINC00917775,BAS 02255267, N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)-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=C(C=C3)OC,InChI: InChI=1/C20H20N4O3S/c1-13(25)15-5-4-6-16(11-15)21-18
[Synonyms]
ZINC00917775
BAS 02255267

[Structure]
ZINC00917775,BAS 02255267, N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)-

[ Properties Computed from Structure]
Molecular Weight396.4628 [g/mol]
Molecular FormulaC20H20N4O3S
XLogP4.3
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count4
Exact Mass396.125611
MonoIsotopic Mass396.125611
Topological Polar Surface Area86.1
Heavy Atom Count28
Formal Charge0
Complexity542
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-(4-methoxyphenyl)-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=C(C=C3)OC
InChI: InChI=1/C20H20N4O3S/c1-13(25)15-5-4-6-16(11-15)21-18(26)12-28-20-23-22-
19(24(20)2)14-7-9-17(27-3)10-8-14/h4-11H,12H2,1-3H3,(H,21,26)/f/h21H

 
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