2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone

C20H23N5O3S — CID 5310103

IUPAC2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1OC
InChIInChI=1S/C20H23N5O3S/c1-27-15-7-6-14(12-16(15)28-2)20-22-21-17-8-9-18(23-25(17)20)29-13-19(26)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyXCFOZFJWQFWATI-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.91
Rot. Bonds6

About 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 5310103) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID5310103
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1OC
InChIInChI=1S/C20H23N5O3S/c1-27-15-7-6-14(12-16(15)28-2)20-22-21-17-8-9-18(23-25(17)20)29-13-19(26)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyXCFOZFJWQFWATI-UHFFFAOYSA-N
XLogP2.91
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-Methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134139965
S-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl] ethanethioate
CID 151270828
2-{[3-(3,4-Dimethoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}acetamide
CID 3239045
2-{[3-(4-methoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3239979
2-[[3-(4-Ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 3241206
3-((3-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)pentane-2,4-dione
CID 3244056
3-(4-Methoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine
CID 3244602
2-((3-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-1-morpholinoethanone
CID 5310107
1-(Azepan-1-yl)-2-((3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)ethanone
CID 5310469
6-Benzylsulfanyl-3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7118230
2-[[6-(4-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531325
2-[[6-(3-Methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531709

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 5310103) is 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone is COc1ccc(-c2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is XCFOZFJWQFWATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-27-15-7-6-14(12-16(15)28-2)20-22-21-17-8-9-18(23-25(17)20)29-13-19(26)24-10-4-3-5-11-24/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 413.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 5310103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).