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

C21H16BrClN4O2S — CID 126360310

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

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide (PubChem CID 126360310) has the molecular formula C21H16BrClN4O2S and a molecular weight of 503.81 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-(2-chlorophenyl)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-(2-chlorophenyl)acetamide
• PubChem CID: 126360310
• Molecular Formula: C21H16BrClN4O2S
• Molecular Weight: 503.81 g/mol
• Exact Mass: 501.99
• IUPAC Name: 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc2cc(Br)ccc2o1
• InChI: InChI=1S/C21H16BrClN4O2S/c1-2-9-27-20(18-11-13-10-14(22)7-8-17(13)29-18)25-26-21(27)30-12-19(28)24-16-6-4-3-5-15(16)23/h2-8,10-11H,1,9,12H2,(H,24,28)
• InChIKey: ACYXMHUJHUULBE-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
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]-N-(2-chlorophenyl)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-(2-chlorophenyl)acetamide (CID 126360310) is 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccccc2Cl)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-(2-chlorophenyl)acetamide?

The InChIKey is ACYXMHUJHUULBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O2S/c1-2-9-27-20(18-11-13-10-14(22)7-8-17(13)29-18)25-26-21(27)30-12-19(28)24-16-6-4-3-5-15(16)23/h2-8,10-11H,1,9,12H2,(H,24,28).

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-(2-chlorophenyl)acetamide?

2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide has a molecular weight of 503.81 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 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]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126360310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).