methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate

C20H22N6O4 — CID 20956868

About methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate

methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate (PubChem CID 20956868) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
• PubChem CID: 20956868
• Molecular Formula: C20H22N6O4
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.17
• IUPAC Name: methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12
• InChI: InChI=1S/C20H22N6O4/c1-29-20(28)14-4-2-3-5-15(14)21-19(27)9-8-17-23-22-16-6-7-18(24-26(16)17)25-10-12-30-13-11-25/h2-7H,8-13H2,1H3,(H,21,27)
• InChIKey: LJETZTLXOHEYNB-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?

The IUPAC name of methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate (CID 20956868) is methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate.

What is the SMILES notation for methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?

The canonical SMILES for methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1nnc2ccc(N3CCOCC3)nn12.

What is the InChIKey of methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?

The InChIKey is LJETZTLXOHEYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-29-20(28)14-4-2-3-5-15(14)21-19(27)9-8-17-23-22-16-6-7-18(24-26(16)17)25-10-12-30-13-11-25/h2-7H,8-13H2,1H3,(H,21,27).

What are the key properties of methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate?

methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate has a molecular weight of 410.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 20956868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).