SWQ

6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

Created:	2020-12-02
Last modified:	2022-01-12

Find Related PDB Entry
1 entries where SWQ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	31
Aromatic Bond Count	6

2D diagram of SWQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Systematic Name (OpenEye OEToolkits)	6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula	C₁₂ H₁₀ N₄ O S₂
Molecular Weight	290.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
SMILES	OpenEye OEToolkits	2.0.7	CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2
Canonical SMILES	CACTVS	3.385	CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.7	CSc1cccc(c1)SC2=NN3C(=NNC3=O)C=C2
InChI	InChI	1.03	InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
InChIKey	InChI	1.03	VATRPVZFYDKZHK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162394532

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.