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

C21H21N7O2 — CID 20957149

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

N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20957149) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 20957149
• Molecular Formula: C21H21N7O2
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.18
• IUPAC Name: N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: COc1ccc(NC(=O)CCc2nnc3ccc(NCc4cccnc4)nn23)cc1
• InChI: InChI=1S/C21H21N7O2/c1-30-17-6-4-16(5-7-17)24-21(29)11-10-20-26-25-19-9-8-18(27-28(19)20)23-14-15-3-2-12-22-13-15/h2-9,12-13H,10-11,14H2,1H3,(H,23,27)(H,24,29)
• InChIKey: VVRRVLZDDBBIHU-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 106.33 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	403.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20957149) is N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is COc1ccc(NC(=O)CCc2nnc3ccc(NCc4cccnc4)nn23)cc1.

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

The InChIKey is VVRRVLZDDBBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-30-17-6-4-16(5-7-17)24-21(29)11-10-20-26-25-19-9-8-18(27-28(19)20)23-14-15-3-2-12-22-13-15/h2-9,12-13H,10-11,14H2,1H3,(H,23,27)(H,24,29).

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

N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 403.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20957149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).