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

C14H15N5O3S — CID 136636996

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

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 136636996) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 136636996
• Molecular Formula: C14H15N5O3S
• Molecular Weight: 333.37 g/mol
• Exact Mass: 333.09
• IUPAC Name: 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: CCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccco3)n12
• InChI: InChI=1S/C14H15N5O3S/c1-2-9-6-11(20)16-13-17-18-14(19(9)13)23-8-12(21)15-7-10-4-3-5-22-10/h3-6H,2,7-8H2,1H3,(H,15,21)(H,16,17,20)
• InChIKey: OSNNBNQVZNRRTI-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 105.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.37
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 136636996) is 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCc1cc(=O)[nH]c2nnc(SCC(=O)NCc3ccco3)n12.

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

The InChIKey is OSNNBNQVZNRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-2-9-6-11(20)16-13-17-18-14(19(9)13)23-8-12(21)15-7-10-4-3-5-22-10/h3-6H,2,7-8H2,1H3,(H,15,21)(H,16,17,20).

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

2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 333.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 136636996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).