2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C20H19N5O3S — CID 3238499

IUPAC2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
InChIInChI=1S/C20H19N5O3S/c1-2-27-15-7-5-14(6-8-15)20-23-22-17-9-10-19(24-25(17)20)29-13-18(26)21-12-16-4-3-11-28-16/h3-11H,2,12-13H2,1H3,(H,21,26)
InChIKeyNELGAWQAPWTPIT-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.19
Rot. Bonds8

About 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3238499) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID3238499
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
InChIInChI=1S/C20H19N5O3S/c1-2-27-15-7-5-14(6-8-15)20-23-22-17-9-10-19(24-25(17)20)29-13-18(26)21-12-16-4-3-11-28-16/h3-11H,2,12-13H2,1H3,(H,21,26)
InChIKeyNELGAWQAPWTPIT-UHFFFAOYSA-N
XLogP3.19
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 3238499) is 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NELGAWQAPWTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-2-27-15-7-5-14(6-8-15)20-23-22-17-9-10-19(24-25(17)20)29-13-18(26)21-12-16-4-3-11-28-16/h3-11H,2,12-13H2,1H3,(H,21,26).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 409.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3238499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).