ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate

C25H23N5O5 — CID 53128391

About ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate

ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate (PubChem CID 53128391) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate
• PubChem CID: 53128391
• Molecular Formula: C25H23N5O5
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.17
• IUPAC Name: ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1
• InChI: InChI=1S/C25H23N5O5/c1-2-35-24(33)18-8-11-20(12-9-18)27-22(31)16-30-25(34)29-15-19(10-13-21(29)28-30)23(32)26-14-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3,(H,26,32)(H,27,31)
• InChIKey: OHMMZBRPAVMWAM-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate (CID 53128391) is ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc3ccc(C(=O)NCc4ccccc4)cn3c2=O)cc1.

What is the InChIKey of ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate?

The InChIKey is OHMMZBRPAVMWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c1-2-35-24(33)18-8-11-20(12-9-18)27-22(31)16-30-25(34)29-15-19(10-13-21(29)28-30)23(32)26-14-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3,(H,26,32)(H,27,31).

What are the key properties of ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate has a molecular weight of 473.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53128391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).