2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C20H23N5O2S — CID 7118198

IUPAC2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCC(C)CC4)nn23)cc1
InChIInChI=1S/C20H23N5O2S/c1-14-9-11-24(12-10-14)19(26)13-28-18-8-7-17-21-22-20(25(17)23-18)15-3-5-16(27-2)6-4-15/h3-8,14H,9-13H2,1-2H3
InChIKeyBUHCHAVAOWEBGH-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.15
Rot. Bonds5

About 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 7118198) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID7118198
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1ccc(-c2nnc3ccc(SCC(=O)N4CCC(C)CC4)nn23)cc1
InChIInChI=1S/C20H23N5O2S/c1-14-9-11-24(12-10-14)19(26)13-28-18-8-7-17-21-22-20(25(17)23-18)15-3-5-16(27-2)6-4-15/h3-8,14H,9-13H2,1-2H3
InChIKeyBUHCHAVAOWEBGH-UHFFFAOYSA-N
XLogP3.15
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 7118198) is 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is COc1ccc(-c2nnc3ccc(SCC(=O)N4CCC(C)CC4)nn23)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is BUHCHAVAOWEBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14-9-11-24(12-10-14)19(26)13-28-18-8-7-17-21-22-20(25(17)23-18)15-3-5-16(27-2)6-4-15/h3-8,14H,9-13H2,1-2H3.
What are the key properties of 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 7118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).