5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine

C23H22FN3O3S — CID 159136168

About 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine

5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159136168) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 159136168
• Molecular Formula: C23H22FN3O3S
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.14
• IUPAC Name: 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: COc1ccc(C)c(F)c1CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)c2nncn12
• InChI: InChI=1S/C23H22FN3O3S/c1-15-4-13-21(30-2)20(22(15)24)12-8-17-7-11-19(23-26-25-14-27(17)23)16-5-9-18(10-6-16)31(3,28)29/h4-7,9-11,13-14H,8,12H2,1-3H3
• InChIKey: MQZJEVQKDAGRKU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 73.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 159136168) is 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is COc1ccc(C)c(F)c1CCc1ccc(-c2ccc(S(C)(=O)=O)cc2)c2nncn12.

What is the InChIKey of 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is MQZJEVQKDAGRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-15-4-13-21(30-2)20(22(15)24)12-8-17-7-11-19(23-26-25-14-27(17)23)16-5-9-18(10-6-16)31(3,28)29/h4-7,9-11,13-14H,8,12H2,1-3H3.

What are the key properties of 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine?

5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 439.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-fluoro-6-methoxy-3-methylphenyl)ethyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).