8AJ

2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine

Created:2017-01-16
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count47
Aromatic Bond Count21
2D diagram of 8AJ

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Chemical Component Summary

Name2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
SynonymsPF-02929366
Systematic Name (OpenEye OEToolkits)2-(7-chloranyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-~{N},~{N}-dimethyl-ethanamine
FormulaC20 H19 Cl N4
Molecular Weight350.845
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4
SMILESCACTVS3.385CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
SMILESOpenEye OEToolkits2.0.6CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl
Canonical SMILESCACTVS3.385 CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
Canonical SMILESOpenEye OEToolkits2.0.6 CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl
InChIInChI1.03 InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3
InChIKeyInChI1.03 LYLASWLQCMKZAT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 12612431
ChEMBL CHEMBL337420