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

C26H28N6O2S — CID 12006075

IUPAC4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1
InChIInChI=1S/C26H28N6O2S/c1-16-5-7-20(8-6-16)26(34)27-12-11-22-30-29-21-9-10-24(31-32(21)22)35-15-23(33)28-25-18(3)13-17(2)14-19(25)4/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,34)(H,28,33)
InChIKeyVTKUYJRPQDGNSR-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.06
Rot. Bonds8

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

4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 12006075) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID12006075
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC Name4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1
InChIInChI=1S/C26H28N6O2S/c1-16-5-7-20(8-6-16)26(34)27-12-11-22-30-29-21-9-10-24(31-32(21)22)35-15-23(33)28-25-18(3)13-17(2)14-19(25)4/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,34)(H,28,33)
InChIKeyVTKUYJRPQDGNSR-UHFFFAOYSA-N
XLogP4.06
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide with MolForge

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Related Compounds

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CID 7190691
CID 7190691
CID 12006042
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CID 12006194
CID 12006194
CID 16030950
CID 16030950
CID 18562868
CID 18562868
CID 18562878
CID 18562878
CID 18562906
CID 18562906
CID 12006079
CID 12006079
CID 16194697
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CID 18562845
CID 18562845

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]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-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 12006075) is 4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]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-(2,4,6-trimethylanilino)ethyl]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-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1.
What is the InChIKey of 4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is VTKUYJRPQDGNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-16-5-7-20(8-6-16)26(34)27-12-11-22-30-29-21-9-10-24(31-32(21)22)35-15-23(33)28-25-18(3)13-17(2)14-19(25)4/h5-10,13-14H,11-12,15H2,1-4H3,(H,27,34)(H,28,33).
What are the key properties of 4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
4-methyl-N-[2-[6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 488.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 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-(2,4,6-trimethylanilino)ethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 12006075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).