2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide

C21H27BrN4OS — CID 112783151

About 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide

2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide (PubChem CID 112783151) has the molecular formula C21H27BrN4OS and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
• PubChem CID: 112783151
• Molecular Formula: C21H27BrN4OS
• Molecular Weight: 463.45 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
• SMILES: C=CCn1c(SCC(=O)N(CC)C2CCCCC2)nnc1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H27BrN4OS/c1-3-14-26-20(16-10-12-17(22)13-11-16)23-24-21(26)28-15-19(27)25(4-2)18-8-6-5-7-9-18/h3,10-13,18H,1,4-9,14-15H2,2H3
• InChIKey: XTZGIMBFJZDQCG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide?

The IUPAC name of 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide (CID 112783151) is 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide.

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

The canonical SMILES for 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide is C=CCn1c(SCC(=O)N(CC)C2CCCCC2)nnc1-c1ccc(Br)cc1.

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

The InChIKey is XTZGIMBFJZDQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4OS/c1-3-14-26-20(16-10-12-17(22)13-11-16)23-24-21(26)28-15-19(27)25(4-2)18-8-6-5-7-9-18/h3,10-13,18H,1,4-9,14-15H2,2H3.

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

2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide has a molecular weight of 463.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide is sourced from PubChem (CID 112783151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).