4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C21H24N6O2S — CID 18562868

IUPAC4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1
InChIInChI=1S/C21H24N6O2S/c1-15-4-6-16(7-5-15)21(29)22-11-10-18-24-23-17-8-9-19(25-27(17)18)30-14-20(28)26-12-2-3-13-26/h4-9H,2-3,10-14H2,1H3,(H,22,29)
InChIKeyFRJSEZRIHWAMCB-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.12
Rot. Bonds7

About 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562868) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562868
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1
InChIInChI=1S/C21H24N6O2S/c1-15-4-6-16(7-5-15)21(29)22-11-10-18-24-23-17-8-9-19(25-27(17)18)30-14-20(28)26-12-2-3-13-26/h4-9H,2-3,10-14H2,1H3,(H,22,29)
InChIKeyFRJSEZRIHWAMCB-UHFFFAOYSA-N
XLogP2.12
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562868) is 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCC4)nn23)cc1.
What is the InChIKey of 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is FRJSEZRIHWAMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-15-4-6-16(7-5-15)21(29)22-11-10-18-24-23-17-8-9-19(25-27(17)18)30-14-20(28)26-12-2-3-13-26/h4-9H,2-3,10-14H2,1H3,(H,22,29).
What are the key properties of 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 424.53 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).