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

C22H19ClN4O2S — CID 50806234

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

7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806234) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 50806234
• Molecular Formula: C22H19ClN4O2S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.09
• IUPAC Name: 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: Cc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(Cl)c4C)ccn23)c(C)c1
• InChI: InChI=1S/C22H19ClN4O2S/c1-13-7-8-16(14(2)11-13)19(28)12-30-22-25-24-20-21(29)26(9-10-27(20)22)18-6-4-5-17(23)15(18)3/h4-11H,12H2,1-3H3
• InChIKey: BYTWKGUZKREORW-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 69.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806234) is 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

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

The canonical SMILES for 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(Cl)c4C)ccn23)c(C)c1.

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

The InChIKey is BYTWKGUZKREORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-13-7-8-16(14(2)11-13)19(28)12-30-22-25-24-20-21(29)26(9-10-27(20)22)18-6-4-5-17(23)15(18)3/h4-11H,12H2,1-3H3.

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

7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 438.94 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-methylphenyl)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).