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

C24H24N6O2S — CID 12006042

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

4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 12006042) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 12006042
• Molecular Formula: C24H24N6O2S
• Molecular Weight: 460.56 g/mol
• Exact Mass: 460.17
• IUPAC Name: 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1
• InChI: InChI=1S/C24H24N6O2S/c1-16-7-9-18(10-8-16)24(32)25-14-13-21-28-27-20-11-12-23(29-30(20)21)33-15-22(31)26-19-6-4-3-5-17(19)2/h3-12H,13-15H2,1-2H3,(H,25,32)(H,26,31)
• InChIKey: INHCSRGPOGVJKT-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 12006042) is 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]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-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4C)nn23)cc1.

What is the InChIKey of 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The InChIKey is INHCSRGPOGVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-16-7-9-18(10-8-16)24(32)25-14-13-21-28-27-20-11-12-23(29-30(20)21)33-15-22(31)26-19-6-4-3-5-17(19)2/h3-12H,13-15H2,1-2H3,(H,25,32)(H,26,31).

What are the key properties of 4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

4-methyl-N-[2-[6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.44, 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-(2-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 12006042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).