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ZINC00882851,ASN 03108198, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

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摘 要:ZINC00882851,ASN 03108198, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide,Canonical SMILES: CC1=CC(=CC=C1)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C,InChI: InChI=1/C21H22N4OS/c1-14-7-6-9-16(11-14)22-18(2
[Synonyms]
ZINC00882851
ASN 03108198

[Structure]
ZINC00882851,ASN 03108198, 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]

[ Properties Computed from Structure]
Molecular Weight378.49058 [g/mol]
Molecular FormulaC21H22N4OS
XLogP3.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass378.151432
MonoIsotopic Mass378.151432
Topological Polar Surface Area59.8
Heavy Atom Count27
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: 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
Canonical SMILES: CC1=CC(=CC=C1)NC(=O)CSC2=NN=C3N2C(CC4=CC=CC=C43)(C)C
InChI: InChI=1/C21H22N4OS/c1-14-7-6-9-16(11-14)22-18(26)13-27-20-24-23-19-17-
10-5-4-8-15(17)12-21(2,3)25(19)20/h4-11H,12-13H2,1-3H3,(H,22,26)/f/h22H

 
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