1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H20N4O2S — CID 43418160

About 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 43418160) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 43418160
• Molecular Formula: C12H20N4O2S
• Molecular Weight: 284.38 g/mol
• Exact Mass: 284.13
• IUPAC Name: 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CC(C)n1cnnc1SCC(=O)N1CCCC(O)C1
• InChI: InChI=1S/C12H20N4O2S/c1-9(2)16-8-13-14-12(16)19-7-11(18)15-5-3-4-10(17)6-15/h8-10,17H,3-7H2,1-2H3
• InChIKey: JAMVUXSRXULHGU-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.38
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 43418160) is 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(C)n1cnnc1SCC(=O)N1CCCC(O)C1.

What is the InChIKey of 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is JAMVUXSRXULHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-9(2)16-8-13-14-12(16)19-7-11(18)15-5-3-4-10(17)6-15/h8-10,17H,3-7H2,1-2H3.

What are the key properties of 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 284.38 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypiperidin-1-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 43418160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).