N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C21H20N6O3 — CID 20957099

About N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957099) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20957099
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1
• InChI: InChI=1S/C21H20N6O3/c1-14(28)15-4-2-5-16(12-15)23-21(29)10-9-20-25-24-19-8-7-18(26-27(19)20)22-13-17-6-3-11-30-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,23,29)
• InChIKey: OPFQGNZXDOMAQW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957099) is N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

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

The canonical SMILES for N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)c1.

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

The InChIKey is OPFQGNZXDOMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-14(28)15-4-2-5-16(12-15)23-21(29)10-9-20-25-24-19-8-7-18(26-27(19)20)22-13-17-6-3-11-30-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,23,29).

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

N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 404.43 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).