1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H24BrN3O2S — CID 126361205

About 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 126361205) has the molecular formula C23H24BrN3O2S and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 126361205
• Molecular Formula: C23H24BrN3O2S
• Molecular Weight: 486.44 g/mol
• Exact Mass: 485.08
• IUPAC Name: 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C23H24BrN3O2S/c1-4-13-27-22(14-29-20-11-7-17(8-12-20)16(2)3)25-26-23(27)30-15-21(28)18-5-9-19(24)10-6-18/h4-12,16H,1,13-15H2,2-3H3
• InChIKey: DUMROMDZAIONBT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.44
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
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 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 126361205) is 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)c1ccc(Br)cc1.

What is the InChIKey of 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is DUMROMDZAIONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2S/c1-4-13-27-22(14-29-20-11-7-17(8-12-20)16(2)3)25-26-23(27)30-15-21(28)18-5-9-19(24)10-6-18/h4-12,16H,1,13-15H2,2-3H3.

What are the key properties of 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 486.44 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 126361205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).