ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate

C22H26ClN5O3 — CID 58589343

About ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate

ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (PubChem CID 58589343) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
• PubChem CID: 58589343
• Molecular Formula: C22H26ClN5O3
• Molecular Weight: 443.94 g/mol
• Exact Mass: 443.17
• IUPAC Name: ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
• SMILES: CCOC(=O)C(CCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C22H26ClN5O3/c1-2-31-21(29)19(9-11-28-22(30)27-10-4-3-8-20(27)24-28)26-14-12-25(13-15-26)18-7-5-6-17(23)16-18/h3-8,10,16,19H,2,9,11-15H2,1H3
• InChIKey: QJCZZWNMHFCUSX-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 72.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.94
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?

The IUPAC name of ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate (CID 58589343) is ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate.

What is the SMILES notation for ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?

The canonical SMILES for ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is CCOC(=O)C(CCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1.

What is the InChIKey of ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?

The InChIKey is QJCZZWNMHFCUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-2-31-21(29)19(9-11-28-22(30)27-10-4-3-8-20(27)24-28)26-14-12-25(13-15-26)18-7-5-6-17(23)16-18/h3-8,10,16,19H,2,9,11-15H2,1H3.

What are the key properties of ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate?

ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate has a molecular weight of 443.94 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate is sourced from PubChem (CID 58589343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).