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

C20H20N6O — CID 159661331

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

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 159661331) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 159661331
• Molecular Formula: C20H20N6O
• Molecular Weight: 360.42 g/mol
• Exact Mass: 360.17
• IUPAC Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: Cc1nn(C)cc1-c1cnc(CCc2cccc3c2CCO3)n2cnnc12
• InChI: InChI=1S/C20H20N6O/c1-13-17(11-25(2)24-13)16-10-21-19(26-12-22-23-20(16)26)7-6-14-4-3-5-18-15(14)8-9-27-18/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: MSVPWJNYLZGUHF-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.42
LogP ≤ 5	2.55
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-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The IUPAC name of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 159661331) is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[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-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The canonical SMILES for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nn(C)cc1-c1cnc(CCc2cccc3c2CCO3)n2cnnc12.

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

The InChIKey is MSVPWJNYLZGUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-13-17(11-25(2)24-13)16-10-21-19(26-12-22-23-20(16)26)7-6-14-4-3-5-18-15(14)8-9-27-18/h3-5,10-12H,6-9H2,1-2H3.

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

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 360.42 g/mol, XLogP of 2.55, 4 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-(1,3-dimethylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 159661331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).