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ZINC00882867,ASN 03108207, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

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摘 要:ZINC00882867,ASN 03108207, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide,Canonical SMILES: CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C,InChI: InChI=1/C22H24N4OS/c1-4-15-9-11-17(12-10-15)23-
[Synonyms]
ZINC00882867
ASN 03108207

[Structure]
ZINC00882867,ASN 03108207, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

[ Properties Computed from Structure]
Molecular Weight392.51716 [g/mol]
Molecular FormulaC22H24N4OS
XLogP4.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass392.167082
MonoIsotopic Mass392.167082
Topological Polar Surface Area59.8
Heavy Atom Count28
Formal Charge0
Complexity549
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-(4-ethylphenyl)acetamide
Canonical SMILES: CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C
InChI: InChI=1/C22H24N4OS/c1-4-15-9-11-17(12-10-15)23-19(27)14-28-21-25-24-20-
18-8-6-5-7-16(18)13-22(2,3)26(20)21/h5-12H,4,13-14H2,1-3H3,(H,23,
27)/f/h23H

 
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