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

C24H25N5O4S — CID 153071384

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

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 153071384) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 153071384
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: CS(=O)(=O)CCCOc1cncc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)c1
• InChI: InChI=1S/C24H25N5O4S/c1-34(30,31)11-3-9-32-19-12-18(13-25-14-19)21-15-26-23(29-16-27-28-24(21)29)7-6-17-4-2-5-22-20(17)8-10-33-22/h2,4-5,12-16H,3,6-11H2,1H3
• InChIKey: VLKMSFHETLHCET-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 108.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 153071384) is 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-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-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine is CS(=O)(=O)CCCOc1cncc(-c2cnc(CCc3cccc4c3CCO4)n3cnnc23)c1.

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

The InChIKey is VLKMSFHETLHCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-34(30,31)11-3-9-32-19-12-18(13-25-14-19)21-15-26-23(29-16-27-28-24(21)29)7-6-17-4-2-5-22-20(17)8-10-33-22/h2,4-5,12-16H,3,6-11H2,1H3.

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

5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 479.56 g/mol, XLogP of 2.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-[5-(3-methylsulfonylpropoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 153071384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).