3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine

C20H17F3N2O2S — CID 41376799

IUPAC3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
SMILESCOc1ccc(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)cc1OC
InChIInChI=1S/C20H17F3N2O2S/c1-26-17-9-5-14(11-18(17)27-2)16-8-10-19(25-24-16)28-12-13-3-6-15(7-4-13)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyFGSWOLGIISZKJB-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.47
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine

3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine (PubChem CID 41376799) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
PubChem CID41376799
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
SMILESCOc1ccc(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)cc1OC
InChIInChI=1S/C20H17F3N2O2S/c1-26-17-9-5-14(11-18(17)27-2)16-8-10-19(25-24-16)28-12-13-3-6-15(7-4-13)20(21,22)23/h3-11H,12H2,1-2H3
InChIKeyFGSWOLGIISZKJB-UHFFFAOYSA-N
XLogP5.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-6-(3,4-dimethoxyphenyl)pyridazine
CID 43936895
3-(3,4-dimethoxyphenyl)-6-[(2-fluorophenyl)methylsulfanyl]pyridazine
CID 7205808
3-(2-methoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 43936926
3-(2,4-dimethylphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine
CID 43936965
3-[(4-chlorophenyl)methylsulfanyl]-6-(3,4-dimethylphenyl)pyridazine
CID 43937023
3-(3,4-dimethoxyphenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935778
3-(3,4-dimethoxyphenyl)-5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329649
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
2-[6-(4-chlorophenyl)pyridazin-3-yl]sulfanyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376785
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
3-(3,4-dimethoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118319
N-(2,4-difluorophenyl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 18562224

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine (CID 41376799) is 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine is COc1ccc(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
The InChIKey is FGSWOLGIISZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-26-17-9-5-14(11-18(17)27-2)16-8-10-19(25-24-16)28-12-13-3-6-15(7-4-13)20(21,22)23/h3-11H,12H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine?
3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine has a molecular weight of 406.43 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazine is sourced from PubChem (CID 41376799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).