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

C21H17IN4O2S — CID 126358525

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

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (PubChem CID 126358525) has the molecular formula C21H17IN4O2S and a molecular weight of 516.36 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
• PubChem CID: 126358525
• Molecular Formula: C21H17IN4O2S
• Molecular Weight: 516.36 g/mol
• Exact Mass: 516.01
• IUPAC Name: 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cc2ccccc2o1
• InChI: InChI=1S/C21H17IN4O2S/c1-2-11-26-20(18-12-14-5-3-4-6-17(14)28-18)24-25-21(26)29-13-19(27)23-16-9-7-15(22)8-10-16/h2-10,12H,1,11,13H2,(H,23,27)
• InChIKey: XJCGZFCXSMGPGZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.36
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide (CID 126358525) is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cc2ccccc2o1.

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

The InChIKey is XJCGZFCXSMGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN4O2S/c1-2-11-26-20(18-12-14-5-3-4-6-17(14)28-18)24-25-21(26)29-13-19(27)23-16-9-7-15(22)8-10-16/h2-10,12H,1,11,13H2,(H,23,27).

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

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide has a molecular weight of 516.36 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126358525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).