propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate

C23H28ClN5O3 — CID 58589366

About propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate

propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate (PubChem CID 58589366) has the molecular formula C23H28ClN5O3 and a molecular weight of 457.96 g/mol. Its IUPAC name is propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate
• PubChem CID: 58589366
• Molecular Formula: C23H28ClN5O3
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.19
• IUPAC Name: propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate
• SMILES: CCCOC(=O)C1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1
• InChI: InChI=1S/C23H28ClN5O3/c1-2-15-32-22(30)20-17-26(13-14-27(20)19-8-5-7-18(24)16-19)10-6-12-29-23(31)28-11-4-3-9-21(28)25-29/h3-5,7-9,11,16,20H,2,6,10,12-15,17H2,1H3
• InChIKey: DJBQUGSYNZYZSV-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 72.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

The IUPAC name of propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate (CID 58589366) is propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate.

What is the SMILES notation for propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

The canonical SMILES for propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate is CCCOC(=O)C1CN(CCCn2nc3ccccn3c2=O)CCN1c1cccc(Cl)c1.

What is the InChIKey of propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

The InChIKey is DJBQUGSYNZYZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3/c1-2-15-32-22(30)20-17-26(13-14-27(20)19-8-5-7-18(24)16-19)10-6-12-29-23(31)28-11-4-3-9-21(28)25-29/h3-5,7-9,11,16,20H,2,6,10,12-15,17H2,1H3.

What are the key properties of propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate?

propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate has a molecular weight of 457.96 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 1-(3-chlorophenyl)-4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]piperazine-2-carboxylate is sourced from PubChem (CID 58589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).