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

C20H16N4O2S — CID 50804973

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

3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804973) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 50804973
• Molecular Formula: C20H16N4O2S
• Molecular Weight: 376.44 g/mol
• Exact Mass: 376.10
• IUPAC Name: 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: Cc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1
• InChI: InChI=1S/C20H16N4O2S/c1-14-7-9-15(10-8-14)17(25)13-27-20-22-21-18-19(26)23(11-12-24(18)20)16-5-3-2-4-6-16/h2-12H,13H2,1H3
• InChIKey: LESAKHNBTJSLNS-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 69.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.44
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804973) is 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

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

The canonical SMILES for 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1.

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

The InChIKey is LESAKHNBTJSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-14-7-9-15(10-8-14)17(25)13-27-20-22-21-18-19(26)23(11-12-24(18)20)16-5-3-2-4-6-16/h2-12H,13H2,1H3.

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

3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 376.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).