2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide

C20H17N5O5S — CID 53073211

About 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide

2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 53073211) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 53073211
• Molecular Formula: C20H17N5O5S
• Molecular Weight: 439.45 g/mol
• Exact Mass: 439.10
• IUPAC Name: 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cn2nc3ccc(S(=O)(=O)c4ccccc4)nn3c2=O)c1
• InChI: InChI=1S/C20H17N5O5S/c1-30-15-7-5-6-14(12-15)21-18(26)13-24-20(27)25-17(22-24)10-11-19(23-25)31(28,29)16-8-3-2-4-9-16/h2-12H,13H2,1H3,(H,21,26)
• InChIKey: FWUVTEJNSKOWFB-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 124.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.45
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide (CID 53073211) is 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2nc3ccc(S(=O)(=O)c4ccccc4)nn3c2=O)c1.

What is the InChIKey of 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is FWUVTEJNSKOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-30-15-7-5-6-14(12-15)21-18(26)13-24-20(27)25-17(22-24)10-11-19(23-25)31(28,29)16-8-3-2-4-9-16/h2-12H,13H2,1H3,(H,21,26).

What are the key properties of 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide?

2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 439.45 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(benzenesulfonyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 53073211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).