1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea

C16H18N8O — CID 121022905

About 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea

1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea (PubChem CID 121022905) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
• PubChem CID: 121022905
• Molecular Formula: C16H18N8O
• Molecular Weight: 338.38 g/mol
• Exact Mass: 338.16
• IUPAC Name: 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea
• SMILES: O=C(NCc1cccnc1)NC1CCN(c2ccc3nncn3n2)C1
• InChI: InChI=1S/C16H18N8O/c25-16(18-9-12-2-1-6-17-8-12)20-13-5-7-23(10-13)15-4-3-14-21-19-11-24(14)22-15/h1-4,6,8,11,13H,5,7,9-10H2,(H2,18,20,25)
• InChIKey: FJSPZKRTWRBMBJ-UHFFFAOYSA-N
• XLogP: 0.60
• TPSA: 100.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.38
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea (CID 121022905) is 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea.

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

The canonical SMILES for 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea is O=C(NCc1cccnc1)NC1CCN(c2ccc3nncn3n2)C1.

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

The InChIKey is FJSPZKRTWRBMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c25-16(18-9-12-2-1-6-17-8-12)20-13-5-7-23(10-13)15-4-3-14-21-19-11-24(14)22-15/h1-4,6,8,11,13H,5,7,9-10H2,(H2,18,20,25).

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

1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea has a molecular weight of 338.38 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(pyridin-3-ylmethyl)-3-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 121022905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).