ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate

C17H18N4O3 — CID 119050040

About ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate

ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate (PubChem CID 119050040) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate
• PubChem CID: 119050040
• Molecular Formula: C17H18N4O3
• Molecular Weight: 326.36 g/mol
• Exact Mass: 326.14
• IUPAC Name: ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate
• SMILES: CCOC(=O)CNc1cccc(Cn2nc3ccccn3c2=O)c1
• InChI: InChI=1S/C17H18N4O3/c1-2-24-16(22)11-18-14-7-5-6-13(10-14)12-21-17(23)20-9-4-3-8-15(20)19-21/h3-10,18H,2,11-12H2,1H3
• InChIKey: DAQYCAFHWWOHTE-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.36
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate?

The IUPAC name of ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate (CID 119050040) is ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate.

What is the SMILES notation for ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate?

The canonical SMILES for ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate is CCOC(=O)CNc1cccc(Cn2nc3ccccn3c2=O)c1.

What is the InChIKey of ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate?

The InChIKey is DAQYCAFHWWOHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-2-24-16(22)11-18-14-7-5-6-13(10-14)12-21-17(23)20-9-4-3-8-15(20)19-21/h3-10,18H,2,11-12H2,1H3.

What are the key properties of ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate?

ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate has a molecular weight of 326.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]anilino]acetate is sourced from PubChem (CID 119050040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).