2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

C22H23BrN4OS — CID 134064396

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

2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 134064396) has the molecular formula C22H23BrN4OS and a molecular weight of 471.42 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• PubChem CID: 134064396
• Molecular Formula: C22H23BrN4OS
• Molecular Weight: 471.42 g/mol
• Exact Mass: 470.08
• IUPAC Name: 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
• SMILES: C=CCn1nc(SCC(=O)Nc2c(C)cc(C)cc2C)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C22H23BrN4OS/c1-5-10-27-21(17-6-8-18(23)9-7-17)25-22(26-27)29-13-19(28)24-20-15(3)11-14(2)12-16(20)4/h5-9,11-12H,1,10,13H2,2-4H3,(H,24,28)
• InChIKey: PTVDKPZOPVIXAA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.42
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 134064396) is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is C=CCn1nc(SCC(=O)Nc2c(C)cc(C)cc2C)nc1-c1ccc(Br)cc1.

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

The InChIKey is PTVDKPZOPVIXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4OS/c1-5-10-27-21(17-6-8-18(23)9-7-17)25-22(26-27)29-13-19(28)24-20-15(3)11-14(2)12-16(20)4/h5-9,11-12H,1,10,13H2,2-4H3,(H,24,28).

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

2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 471.42 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 134064396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).