2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

C24H21BrN4O4S — CID 47094663

About 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (PubChem CID 47094663) has the molecular formula C24H21BrN4O4S and a molecular weight of 541.43 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
• PubChem CID: 47094663
• Molecular Formula: C24H21BrN4O4S
• Molecular Weight: 541.43 g/mol
• Exact Mass: 540.05
• IUPAC Name: 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
• SMILES: Cc1occc1-c1nnc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)n1Cc1ccccc1
• InChI: InChI=1S/C24H21BrN4O4S/c1-15-17(7-8-31-15)23-27-28-24(29(23)13-16-5-3-2-4-6-16)34-14-22(30)26-19-12-21-20(11-18(19)25)32-9-10-33-21/h2-8,11-12H,9-10,13-14H2,1H3,(H,26,30)
• InChIKey: RGKPYWGOKXLIBV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.43
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide (CID 47094663) is 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?

The canonical SMILES for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)n1Cc1ccccc1.

What is the InChIKey of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?

The InChIKey is RGKPYWGOKXLIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O4S/c1-15-17(7-8-31-15)23-27-28-24(29(23)13-16-5-3-2-4-6-16)34-14-22(30)26-19-12-21-20(11-18(19)25)32-9-10-33-21/h2-8,11-12H,9-10,13-14H2,1H3,(H,26,30).

What are the key properties of 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide?

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide has a molecular weight of 541.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide is sourced from PubChem (CID 47094663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).