3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C18H21N7O2 — CID 56761905

About 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 56761905) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
• PubChem CID: 56761905
• Molecular Formula: C18H21N7O2
• Molecular Weight: 367.41 g/mol
• Exact Mass: 367.18
• IUPAC Name: 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
• SMILES: COc1ccc2nnc(CCC(=O)N3CCN(c4ccccn4)CC3)n2n1
• InChI: InChI=1S/C18H21N7O2/c1-27-17-7-5-15-20-21-16(25(15)22-17)6-8-18(26)24-12-10-23(11-13-24)14-4-2-3-9-19-14/h2-5,7,9H,6,8,10-13H2,1H3
• InChIKey: BUYKVUSGRBYFDZ-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 88.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.41
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

The IUPAC name of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 56761905) is 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

What is the SMILES notation for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

The canonical SMILES for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is COc1ccc2nnc(CCC(=O)N3CCN(c4ccccn4)CC3)n2n1.

What is the InChIKey of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

The InChIKey is BUYKVUSGRBYFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-27-17-7-5-15-20-21-16(25(15)22-17)6-8-18(26)24-12-10-23(11-13-24)14-4-2-3-9-19-14/h2-5,7,9H,6,8,10-13H2,1H3.

What are the key properties of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?

3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 367.41 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 56761905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).