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

C15H14FN5O2S — CID 136636964

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

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 136636964) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 136636964
• Molecular Formula: C15H14FN5O2S
• Molecular Weight: 347.38 g/mol
• Exact Mass: 347.09
• IUPAC Name: 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
• SMILES: CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3F)n12
• InChI: InChI=1S/C15H14FN5O2S/c1-2-9-7-12(22)18-14-19-20-15(21(9)14)24-8-13(23)17-11-6-4-3-5-10(11)16/h3-7H,2,8H2,1H3,(H,17,23)(H,18,19,22)
• InChIKey: OIZIMCIHGWZOQE-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.38
LogP ≤ 5	1.85
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-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 136636964) is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)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-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccccc3F)n12.

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

The InChIKey is OIZIMCIHGWZOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2S/c1-2-9-7-12(22)18-14-19-20-15(21(9)14)24-8-13(23)17-11-6-4-3-5-10(11)16/h3-7H,2,8H2,1H3,(H,17,23)(H,18,19,22).

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

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 347.38 g/mol, XLogP of 1.85, 5 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-(2-fluorophenyl)acetamide is sourced from PubChem (CID 136636964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).