3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C21H17FN4O3S — CID 50804774

About 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804774) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 50804774
• Molecular Formula: C21H17FN4O3S
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.10
• IUPAC Name: 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1
• InChI: InChI=1S/C21H17FN4O3S/c1-2-29-17-8-6-14(7-9-17)18(27)13-30-21-24-23-19-20(28)25(10-11-26(19)21)16-5-3-4-15(22)12-16/h3-12H,2,13H2,1H3
• InChIKey: JYBABYNPLVHBCQ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804774) is 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1.

What is the InChIKey of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is JYBABYNPLVHBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-2-29-17-8-6-14(7-9-17)18(27)13-30-21-24-23-19-20(28)25(10-11-26(19)21)16-5-3-4-15(22)12-16/h3-12H,2,13H2,1H3.

What are the key properties of 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 424.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).