2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

C21H14Cl4N4O2S — CID 126355509

About 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (PubChem CID 126355509) has the molecular formula C21H14Cl4N4O2S and a molecular weight of 528.25 g/mol. Its IUPAC name is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• PubChem CID: 126355509
• Molecular Formula: C21H14Cl4N4O2S
• Molecular Weight: 528.25 g/mol
• Exact Mass: 525.96
• IUPAC Name: 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C21H14Cl4N4O2S/c1-2-5-29-20(17-7-11-6-12(22)3-4-16(11)31-17)27-28-21(29)32-10-18(30)26-19-14(24)8-13(23)9-15(19)25/h2-4,6-9H,1,5,10H2,(H,26,30)
• InChIKey: RGHRNQQONISDGI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.25
LogP ≤ 5	7.22
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-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The IUPAC name of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide (CID 126355509) is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide.

What is the SMILES notation for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The canonical SMILES for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnc1-c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

The InChIKey is RGHRNQQONISDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl4N4O2S/c1-2-5-29-20(17-7-11-6-12(22)3-4-16(11)31-17)27-28-21(29)32-10-18(30)26-19-14(24)8-13(23)9-15(19)25/h2-4,6-9H,1,5,10H2,(H,26,30).

What are the key properties of 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide?

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide has a molecular weight of 528.25 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide is sourced from PubChem (CID 126355509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).