2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C17H19N5O2S — CID 136637020

About 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 136637020) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 136637020
• Molecular Formula: C17H19N5O2S
• Molecular Weight: 357.44 g/mol
• Exact Mass: 357.13
• IUPAC Name: 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
• SMILES: CCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc(C)cc3)n12
• InChI: InChI=1S/C17H19N5O2S/c1-3-13-8-14(23)19-16-20-21-17(22(13)16)25-10-15(24)18-9-12-6-4-11(2)5-7-12/h4-8H,3,9-10H2,1-2H3,(H,18,24)(H,19,20,23)
• InChIKey: RGRSHRIJFLUSLA-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.44
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The IUPAC name of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 136637020) is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The canonical SMILES for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is CCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccc(C)cc3)n12.

What is the InChIKey of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is RGRSHRIJFLUSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-13-8-14(23)19-16-20-21-17(22(13)16)25-10-15(24)18-9-12-6-4-11(2)5-7-12/h4-8H,3,9-10H2,1-2H3,(H,18,24)(H,19,20,23).

What are the key properties of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 136637020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).