7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C21H17ClN4O3S — CID 50806236

About 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806236) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 50806236
• Molecular Formula: C21H17ClN4O3S
• Molecular Weight: 440.91 g/mol
• Exact Mass: 440.07
• IUPAC Name: 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: COc1cccc(C(=O)CSc2nnc3c(=O)n(-c4cc(Cl)ccc4C)ccn23)c1
• InChI: InChI=1S/C21H17ClN4O3S/c1-13-6-7-15(22)11-17(13)25-8-9-26-19(20(25)28)23-24-21(26)30-12-18(27)14-4-3-5-16(10-14)29-2/h3-11H,12H2,1-2H3
• InChIKey: HZCRCPLMXYKHPS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.91
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806236) is 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1cccc(C(=O)CSc2nnc3c(=O)n(-c4cc(Cl)ccc4C)ccn23)c1.

What is the InChIKey of 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is HZCRCPLMXYKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-13-6-7-15(22)11-17(13)25-8-9-26-19(20(25)28)23-24-21(26)30-12-18(27)14-4-3-5-16(10-14)29-2/h3-11H,12H2,1-2H3.

What are the key properties of 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 440.91 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).