5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid

C22H29FN4O4SSi — CID 153356831

About 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid

5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid (PubChem CID 153356831) has the molecular formula C22H29FN4O4SSi and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid.

Molecular Properties

• Compound Name: 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid
• PubChem CID: 153356831
• Molecular Formula: C22H29FN4O4SSi
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.17
• IUPAC Name: 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid
• SMILES: CC(C)c1cc(F)cc(-c2ccncc2)c1Oc1nc(S(=O)O)nn1COCC[Si](C)(C)C
• InChI: InChI=1S/C22H29FN4O4SSi/c1-15(2)18-12-17(23)13-19(16-6-8-24-9-7-16)20(18)31-22-25-21(32(28)29)26-27(22)14-30-10-11-33(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,28,29)
• InChIKey: YOQBRJMDZAVUON-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid?

The IUPAC name of 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid (CID 153356831) is 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid.

What is the SMILES notation for 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid?

The canonical SMILES for 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid is CC(C)c1cc(F)cc(-c2ccncc2)c1Oc1nc(S(=O)O)nn1COCC[Si](C)(C)C.

What is the InChIKey of 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid?

The InChIKey is YOQBRJMDZAVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4SSi/c1-15(2)18-12-17(23)13-19(16-6-8-24-9-7-16)20(18)31-22-25-21(32(28)29)26-27(22)14-30-10-11-33(3,4)5/h6-9,12-13,15H,10-11,14H2,1-5H3,(H,28,29).

What are the key properties of 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid?

5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid has a molecular weight of 492.65 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylphenoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-sulfinic acid is sourced from PubChem (CID 153356831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).