3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

C18H21N7O — CID 20957135

About 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 20957135) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 20957135
• Molecular Formula: C18H21N7O
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.18
• IUPAC Name: 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: O=C(CCc1nnc2ccc(NCc3cccnc3)nn12)N1CCCC1
• InChI: InChI=1S/C18H21N7O/c26-18(24-10-1-2-11-24)8-7-17-22-21-16-6-5-15(23-25(16)17)20-13-14-4-3-9-19-12-14/h3-6,9,12H,1-2,7-8,10-11,13H2,(H,20,23)
• InChIKey: PIBUDPWUNGOSQK-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 20957135) is 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one.

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

The canonical SMILES for 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCc1nnc2ccc(NCc3cccnc3)nn12)N1CCCC1.

What is the InChIKey of 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is PIBUDPWUNGOSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c26-18(24-10-1-2-11-24)8-7-17-22-21-16-6-5-15(23-25(16)17)20-13-14-4-3-9-19-12-14/h3-6,9,12H,1-2,7-8,10-11,13H2,(H,20,23).

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

3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 351.41 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(pyridin-3-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 20957135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).