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ZINC00882846,ASN 03108194, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

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摘 要:ZINC00882846,ASN 03108194, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]-N-phenylacetamide,Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=CC=C4)C,InChI: InChI=1/C20H20N4OS/c1-20(2)12-14-8-6-7-11-16(14)18-22-23-19(
[Synonyms]
ZINC00882846
ASN 03108194

[Structure]
ZINC00882846,ASN 03108194, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

[ Properties Computed from Structure]
Molecular Weight364.464 [g/mol]
Molecular FormulaC20H20N4OS
XLogP3.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass364.135782
MonoIsotopic Mass364.135782
Topological Polar Surface Area59.8
Heavy Atom Count26
Formal Charge0
Complexity508
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: 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]-N-phenylacetamide
Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=CC=C4)C
InChI: InChI=1/C20H20N4OS/c1-20(2)12-14-8-6-7-11-16(14)18-22-23-19(24(18)20)26-
13-17(25)21-15-9-4-3-5-10-15/h3-11H,12-13H2,1-2H3,(H,21,25)/f/h21H

 
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