ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate

C15H21N5O4S — CID 593655

About ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate

ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 593655) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate
• PubChem CID: 593655
• Molecular Formula: C15H21N5O4S
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.13
• IUPAC Name: ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)C1
• InChI: InChI=1S/C15H21N5O4S/c1-4-24-13(21)12-6-5-7-19(9-12)25(22,23)15-17-14-16-10(2)8-11(3)20(14)18-15/h8,12H,4-7,9H2,1-3H3
• InChIKey: IGMCCPGLKSRAJU-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 106.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate (CID 593655) is ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2nc3nc(C)cc(C)n3n2)C1.

What is the InChIKey of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate?

The InChIKey is IGMCCPGLKSRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S/c1-4-24-13(21)12-6-5-7-19(9-12)25(22,23)15-17-14-16-10(2)8-11(3)20(14)18-15/h8,12H,4-7,9H2,1-3H3.

What are the key properties of ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate?

ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 593655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).