5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C22H21N5O3S — CID 148702578

About 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 148702578) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 148702578
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: Cc1cc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)cnc1S(C)(=O)=O
• InChI: InChI=1S/C22H21N5O3S/c1-14-10-16(11-24-22(14)31(2,28)29)18-12-23-20(27-13-25-26-21(18)27)7-6-15-4-3-5-19-17(15)8-9-30-19/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: NVQMNWBGGXVVCC-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 99.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The IUPAC name of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 148702578) is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[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-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The canonical SMILES for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)cnc1S(C)(=O)=O.

What is the InChIKey of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

The InChIKey is NVQMNWBGGXVVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-14-10-16(11-24-22(14)31(2,28)29)18-12-23-20(27-13-25-26-21(18)27)7-6-15-4-3-5-19-17(15)8-9-30-19/h3-5,10-13H,6-9H2,1-2H3.

What are the key properties of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine?

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 435.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(5-methyl-6-methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 148702578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).