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ZINC00882878,ASN 03108216, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

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摘 要:ZINC00882878,ASN 03108216, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide,Canonical SMILES: CCOC1=CC=CC(=C1)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C,InChI: InChI=1/C22H24N4O2S/c1-4-28-17-10-7-9-16(12-1
[Synonyms]
ZINC00882878
ASN 03108216

[Structure]
ZINC00882878,ASN 03108216, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

[ Properties Computed from Structure]
Molecular Weight408.51656 [g/mol]
Molecular FormulaC22H24N4O2S
XLogP3.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass408.161997
MonoIsotopic Mass408.161997
Topological Polar Surface Area69
Heavy Atom Count29
Formal Charge0
Complexity575
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-(3-ethoxyphenyl)acetamide
Canonical SMILES: CCOC1=CC=CC(=C1)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C
InChI: InChI=1/C22H24N4O2S/c1-4-28-17-10-7-9-16(12-17)23-19(27)14-29-21-25-24-
20-18-11-6-5-8-15(18)13-22(2,3)26(20)21/h5-12H,4,13-14H2,1-3H3,(H,23,
27)/f/h23H

 
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