3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one

C22H26N6O2 — CID 91970342

About 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one

3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one (PubChem CID 91970342) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
• PubChem CID: 91970342
• Molecular Formula: C22H26N6O2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.21
• IUPAC Name: 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
• SMILES: COc1ccc2nnc(CCC(=O)N3CCN(CC=Cc4ccccc4)CC3)n2n1
• InChI: InChI=1S/C22H26N6O2/c1-30-21-11-9-19-23-24-20(28(19)25-21)10-12-22(29)27-16-14-26(15-17-27)13-5-8-18-6-3-2-4-7-18/h2-9,11H,10,12-17H2,1H3
• InChIKey: DPPYSDPFPQLZAP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one (CID 91970342) is 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-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-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one is COc1ccc2nnc(CCC(=O)N3CCN(CC=Cc4ccccc4)CC3)n2n1.

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

The InChIKey is DPPYSDPFPQLZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-30-21-11-9-19-23-24-20(28(19)25-21)10-12-22(29)27-16-14-26(15-17-27)13-5-8-18-6-3-2-4-7-18/h2-9,11H,10,12-17H2,1H3.

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

3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one has a molecular weight of 406.49 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91970342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).