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

C21H16BrN5O4S — CID 126362657

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

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 126362657) has the molecular formula C21H16BrN5O4S and a molecular weight of 514.36 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]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 126362657
• Molecular Formula: C21H16BrN5O4S
• Molecular Weight: 514.36 g/mol
• Exact Mass: 513.01
• IUPAC Name: 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C21H16BrN5O4S/c1-2-9-26-20(18-11-13-10-14(22)3-8-17(13)31-18)24-25-21(26)32-12-19(28)23-15-4-6-16(7-5-15)27(29)30/h2-8,10-11H,1,9,12H2,(H,23,28)
• InChIKey: IFOVIGMFNYBPKS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 116.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 126362657) is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)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]-N-(4-nitrophenyl)acetamide?

The InChIKey is IFOVIGMFNYBPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN5O4S/c1-2-9-26-20(18-11-13-10-14(22)3-8-17(13)31-18)24-25-21(26)32-12-19(28)23-15-4-6-16(7-5-15)27(29)30/h2-8,10-11H,1,9,12H2,(H,23,28).

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]-N-(4-nitrophenyl)acetamide?

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 514.36 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 126362657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).