ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate

C26H24N4O4 — CID 67612163

About ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate

ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate (PubChem CID 67612163) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate
• PubChem CID: 67612163
• Molecular Formula: C26H24N4O4
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.18
• IUPAC Name: ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1c(OCc2ccccc2)cc(C#CC2C=CC=CC2)n2ncnc12
• InChI: InChI=1S/C26H24N4O4/c1-2-33-23(31)16-27-26(32)24-22(34-17-20-11-7-4-8-12-20)15-21(30-25(24)28-18-29-30)14-13-19-9-5-3-6-10-19/h3-9,11-12,15,18-19H,2,10,16-17H2,1H3,(H,27,32)
• InChIKey: JAGJHHPZFJAADH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate (CID 67612163) is ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1c(OCc2ccccc2)cc(C#CC2C=CC=CC2)n2ncnc12.

What is the InChIKey of ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate?

The InChIKey is JAGJHHPZFJAADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-2-33-23(31)16-27-26(32)24-22(34-17-20-11-7-4-8-12-20)15-21(30-25(24)28-18-29-30)14-13-19-9-5-3-6-10-19/h3-9,11-12,15,18-19H,2,10,16-17H2,1H3,(H,27,32).

What are the key properties of ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate?

ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate has a molecular weight of 456.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(2-cyclohexa-2,4-dien-1-ylethynyl)-7-phenylmethoxy-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]acetate is sourced from PubChem (CID 67612163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).