2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

C16H23N5OS — CID 4878357

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (PubChem CID 4878357) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
• PubChem CID: 4878357
• Molecular Formula: C16H23N5OS
• Molecular Weight: 333.46 g/mol
• Exact Mass: 333.16
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone
• SMILES: CCC1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12
• InChI: InChI=1S/C16H23N5OS/c1-4-13-7-5-6-8-20(13)14(22)10-23-16-19-18-15-17-11(2)9-12(3)21(15)16/h9,13H,4-8,10H2,1-3H3
• InChIKey: NWZVTHXOWNKDCN-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone (CID 4878357) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is CCC1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?

The InChIKey is NWZVTHXOWNKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-4-13-7-5-6-8-20(13)14(22)10-23-16-19-18-15-17-11(2)9-12(3)21(15)16/h9,13H,4-8,10H2,1-3H3.

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone?

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone has a molecular weight of 333.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(2-ethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 4878357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).