5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

C17H23FN6O5S — CID 166140910

About 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 166140910) has the molecular formula C17H23FN6O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• PubChem CID: 166140910
• Molecular Formula: C17H23FN6O5S
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.14
• IUPAC Name: 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• SMILES: CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C(=O)O)nc2n1SF
• InChI: InChI=1S/C17H23FN6O5S/c1-5-10-11(21-6-8-22(9-7-21)16(28)29-17(2,3)4)13(25)23-15(24(10)30-18)19-12(20-23)14(26)27/h5-9H2,1-4H3,(H,26,27)
• InChIKey: UPKMEOUJQQMYDJ-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?

The IUPAC name of 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 166140910) is 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C(=O)O)nc2n1SF.

What is the InChIKey of 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?

The InChIKey is UPKMEOUJQQMYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O5S/c1-5-10-11(21-6-8-22(9-7-21)16(28)29-17(2,3)4)13(25)23-15(24(10)30-18)19-12(20-23)14(26)27/h5-9H2,1-4H3,(H,26,27).

What are the key properties of 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?

5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-4-fluorosulfanyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 166140910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).