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

C24H24N6O4S — CID 16825720

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

N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 16825720) has the molecular formula C24H24N6O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 16825720
• Molecular Formula: C24H24N6O4S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC
• InChI: InChI=1S/C24H24N6O4S/c1-33-18-9-8-17(14-19(18)34-2)26-22(31)15-35-23-11-10-20-27-28-21(30(20)29-23)12-13-25-24(32)16-6-4-3-5-7-16/h3-11,14H,12-13,15H2,1-2H3,(H,25,32)(H,26,31)
• InChIKey: GEFMKRVJVUUNDB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 119.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 16825720) is N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is COc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1OC.

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

The InChIKey is GEFMKRVJVUUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S/c1-33-18-9-8-17(14-19(18)34-2)26-22(31)15-35-23-11-10-20-27-28-21(30(20)29-23)12-13-25-24(32)16-6-4-3-5-7-16/h3-11,14H,12-13,15H2,1-2H3,(H,25,32)(H,26,31).

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

N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 492.56 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 16825720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).