2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C21H16BrN3O2S — CID 2235366

About 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 2235366) has the molecular formula C21H16BrN3O2S and a molecular weight of 454.35 g/mol. Its IUPAC name is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
• PubChem CID: 2235366
• Molecular Formula: C21H16BrN3O2S
• Molecular Weight: 454.35 g/mol
• Exact Mass: 453.01
• IUPAC Name: 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
• SMILES: C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C21H16BrN3O2S/c1-2-10-25-20(19-12-15-11-16(22)8-9-18(15)27-19)23-24-21(25)28-13-17(26)14-6-4-3-5-7-14/h2-9,11-12H,1,10,13H2
• InChIKey: FECIKAGRXYRXES-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.35
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?

The IUPAC name of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 2235366) is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

What is the SMILES notation for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?

The canonical SMILES for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1.

What is the InChIKey of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?

The InChIKey is FECIKAGRXYRXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O2S/c1-2-10-25-20(19-12-15-11-16(22)8-9-18(15)27-19)23-24-21(25)28-13-17(26)14-6-4-3-5-7-14/h2-9,11-12H,1,10,13H2.

What are the key properties of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 454.35 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 2235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).