5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C22H19FN4O3S — CID 149313208

About 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 149313208) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 149313208
• Molecular Formula: C22H19FN4O3S
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.12
• IUPAC Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: CS(=O)(=O)c1ccc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)c(F)c1
• InChI: InChI=1S/C22H19FN4O3S/c1-31(28,29)15-6-7-17(19(23)11-15)18-12-24-21(27-13-25-26-22(18)27)8-5-14-3-2-4-20-16(14)9-10-30-20/h2-4,6-7,11-13H,5,8-10H2,1H3
• InChIKey: XYZZEYHJMJGUSG-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 86.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The IUPAC name of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 149313208) is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

What is the SMILES notation for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The canonical SMILES for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is CS(=O)(=O)c1ccc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)c(F)c1.

What is the InChIKey of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The InChIKey is XYZZEYHJMJGUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-31(28,29)15-6-7-17(19(23)11-15)18-12-24-21(27-13-25-26-22(18)27)8-5-14-3-2-4-20-16(14)9-10-30-20/h2-4,6-7,11-13H,5,8-10H2,1H3.

What are the key properties of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 438.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluoro-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 149313208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).