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

C21H17BrN4O3S — CID 50806240

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

7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806240) has the molecular formula C21H17BrN4O3S and a molecular weight of 485.36 g/mol. Its IUPAC name is 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 50806240
• Molecular Formula: C21H17BrN4O3S
• Molecular Weight: 485.36 g/mol
• Exact Mass: 484.02
• IUPAC Name: 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1
• InChI: InChI=1S/C21H17BrN4O3S/c1-2-29-17-9-3-14(4-10-17)18(27)13-30-21-24-23-19-20(28)25(11-12-26(19)21)16-7-5-15(22)6-8-16/h3-12H,2,13H2,1H3
• InChIKey: KJDJDSZHLCOUKJ-UHFFFAOYSA-N
• XLogP: 4.02
• 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	485.36
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806240) is 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

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

The canonical SMILES for 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1.

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

The InChIKey is KJDJDSZHLCOUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S/c1-2-29-17-9-3-14(4-10-17)18(27)13-30-21-24-23-19-20(28)25(11-12-26(19)21)16-7-5-15(22)6-8-16/h3-12H,2,13H2,1H3.

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

7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 485.36 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromophenyl)-3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).