ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate

C19H21ClN6O3 — CID 20956991

About ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate

ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate (PubChem CID 20956991) has the molecular formula C19H21ClN6O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate
• PubChem CID: 20956991
• Molecular Formula: C19H21ClN6O3
• Molecular Weight: 416.87 g/mol
• Exact Mass: 416.14
• IUPAC Name: ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12
• InChI: InChI=1S/C19H21ClN6O3/c1-2-29-19(28)12-22-18(27)10-9-17-24-23-16-8-7-15(25-26(16)17)21-11-13-5-3-4-6-14(13)20/h3-8H,2,9-12H2,1H3,(H,21,25)(H,22,27)
• InChIKey: OLTMENSSWBBRGO-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.87
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

The IUPAC name of ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate (CID 20956991) is ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate.

What is the SMILES notation for ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

The canonical SMILES for ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1nnc2ccc(NCc3ccccc3Cl)nn12.

What is the InChIKey of ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

The InChIKey is OLTMENSSWBBRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O3/c1-2-29-19(28)12-22-18(27)10-9-17-24-23-16-8-7-15(25-26(16)17)21-11-13-5-3-4-6-14(13)20/h3-8H,2,9-12H2,1H3,(H,21,25)(H,22,27).

What are the key properties of ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate has a molecular weight of 416.87 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate is sourced from PubChem (CID 20956991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).