ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate

C17H24N6O4S — CID 135986199

About ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 135986199) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
• PubChem CID: 135986199
• Molecular Formula: C17H24N6O4S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.16
• IUPAC Name: ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate
• SMILES: CCCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCN(C(=O)OCC)CC3)n12
• InChI: InChI=1S/C17H24N6O4S/c1-3-5-12-10-13(24)18-15-19-20-16(23(12)15)28-11-14(25)21-6-8-22(9-7-21)17(26)27-4-2/h10H,3-9,11H2,1-2H3,(H,18,19,24)
• InChIKey: WINMWQDTLZVKLQ-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate (CID 135986199) is ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate is CCCc1cc(=O)[nH]c2nnc(SCC(=O)N3CCN(C(=O)OCC)CC3)n12.

What is the InChIKey of ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate?

The InChIKey is WINMWQDTLZVKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-3-5-12-10-13(24)18-15-19-20-16(23(12)15)28-11-14(25)21-6-8-22(9-7-21)17(26)27-4-2/h10H,3-9,11H2,1-2H3,(H,18,19,24).

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

ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 135986199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).