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ASN 03108250 N-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,

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摘 要:ASN 03108250 N-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]acetamide,Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=C(C=C4)Br)C,InChI: InChI=1/C20H19BrN4OS/c1-20(2)11-13-5-3-4-6-16(13)18-23-24-19(
[Synonyms]
ASN 03108250
[Structure]
ASN 03108250 N-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,

[ Properties Computed from Structure]
Molecular Weight443.36006 [g/mol]
Molecular FormulaC20H19BrN4OS
XLogP4.3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass442.046295
MonoIsotopic Mass442.046295
Topological Polar Surface Area59.8
Heavy Atom Count27
Formal Charge0
Complexity540
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-(4-bromophenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]acetamide
Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=C(C=C4)Br)C
InChI: InChI=1/C20H19BrN4OS/c1-20(2)11-13-5-3-4-6-16(13)18-23-24-19(25(18)20)
27-12-17(26)22-15-9-7-14(21)8-10-15/h3-10H,11-12H2,1-2H3,(H,22,
26)/f/h22H

 
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