[2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone

C17H23F3N4O8S — CID 162167334

About [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone

[2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 162167334) has the molecular formula C17H23F3N4O8S and a molecular weight of 500.45 g/mol. Its IUPAC name is [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone
• PubChem CID: 162167334
• Molecular Formula: C17H23F3N4O8S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.12
• IUPAC Name: [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone
• SMILES: CC(=O)c1noc(C(C)(C)CO)n1.CC(=O)c1noc(C(C)(C)COS(=O)(=O)C(F)(F)F)n1
• InChI: InChI=1S/C9H11F3N2O5S.C8H12N2O3/c1-5(15)6-13-7(19-14-6)8(2,3)4-18-20(16,17)9(10,11)12;1-5(12)6-9-7(13-10-6)8(2,3)4-11/h4H2,1-3H3;11H,4H2,1-3H3
• InChIKey: ZNHPRDPCITVDHD-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 175.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone?

The IUPAC name of [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone (CID 162167334) is [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone is CC(=O)c1noc(C(C)(C)CO)n1.CC(=O)c1noc(C(C)(C)COS(=O)(=O)C(F)(F)F)n1.

What is the InChIKey of [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone?

The InChIKey is ZNHPRDPCITVDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5S.C8H12N2O3/c1-5(15)6-13-7(19-14-6)8(2,3)4-18-20(16,17)9(10,11)12;1-5(12)6-9-7(13-10-6)8(2,3)4-11/h4H2,1-3H3;11H,4H2,1-3H3.

What are the key properties of [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone?

[2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 500.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-acetyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl] trifluoromethanesulfonate;1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 162167334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).