3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide

C24H24N6O4 — CID 20957407

About 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide

3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide (PubChem CID 20957407) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide
• PubChem CID: 20957407
• Molecular Formula: C24H24N6O4
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.19
• IUPAC Name: 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide
• SMILES: CCOc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1
• InChI: InChI=1S/C24H24N6O4/c1-2-32-18-6-4-17(5-7-18)26-24(31)12-11-23-28-27-22-10-9-21(29-30(22)23)25-14-16-3-8-19-20(13-16)34-15-33-19/h3-10,13H,2,11-12,14-15H2,1H3,(H,25,29)(H,26,31)
• InChIKey: GBYNYLPNIHSEQQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide?

The IUPAC name of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide (CID 20957407) is 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide.

What is the SMILES notation for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide?

The canonical SMILES for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide is CCOc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1.

What is the InChIKey of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide?

The InChIKey is GBYNYLPNIHSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-2-32-18-6-4-17(5-7-18)26-24(31)12-11-23-28-27-22-10-9-21(29-30(22)23)25-14-16-3-8-19-20(13-16)34-15-33-19/h3-10,13H,2,11-12,14-15H2,1H3,(H,25,29)(H,26,31).

What are the key properties of 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide?

3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide has a molecular weight of 460.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,3-benzodioxol-5-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-ethoxyphenyl)propanamide is sourced from PubChem (CID 20957407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).