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

C24H26N8O — CID 20956954

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

3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 20956954) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 3-[6-(benzylamino)-[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-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
• PubChem CID: 20956954
• Molecular Formula: C24H26N8O
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-[6-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
• SMILES: O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C24H26N8O/c33-24(31-16-14-30(15-17-31)21-8-4-5-13-25-21)12-11-23-28-27-22-10-9-20(29-32(22)23)26-18-19-6-2-1-3-7-19/h1-10,13H,11-12,14-18H2,(H,26,29)
• InChIKey: OJEVZVBJZXUNMC-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylamino)-[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-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 20956954) is 3-[6-(benzylamino)-[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-(benzylamino)-[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-(benzylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCc1nnc2ccc(NCc3ccccc3)nn12)N1CCN(c2ccccn2)CC1.

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

The InChIKey is OJEVZVBJZXUNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c33-24(31-16-14-30(15-17-31)21-8-4-5-13-25-21)12-11-23-28-27-22-10-9-20(29-32(22)23)26-18-19-6-2-1-3-7-19/h1-10,13H,11-12,14-18H2,(H,26,29).

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

3-[6-(benzylamino)-[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 442.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(benzylamino)-[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 20956954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).