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

C23H21ClN4O2S — CID 126339679

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

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126339679) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 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-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)acetamide
• PubChem CID: 126339679
• Molecular Formula: C23H21ClN4O2S
• Molecular Weight: 452.97 g/mol
• Exact Mass: 452.11
• IUPAC Name: 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1-c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C23H21ClN4O2S/c1-4-7-28-22(20-12-16-11-17(24)5-6-19(16)30-20)26-27-23(28)31-13-21(29)25-18-9-14(2)8-15(3)10-18/h4-6,8-12H,1,7,13H2,2-3H3,(H,25,29)
• InChIKey: SQZJCLVIYRDCFI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.97
LogP ≤ 5	5.88
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-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)acetamide (CID 126339679) is 2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)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-(3,5-dimethylphenyl)acetamide?

The InChIKey is SQZJCLVIYRDCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-4-7-28-22(20-12-16-11-17(24)5-6-19(16)30-20)26-27-23(28)31-13-21(29)25-18-9-14(2)8-15(3)10-18/h4-6,8-12H,1,7,13H2,2-3H3,(H,25,29).

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-(3,5-dimethylphenyl)acetamide?

2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 452.97 g/mol, XLogP of 5.88, 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-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126339679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).