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

C24H26BrN3O2S — CID 21379593

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

1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 21379593) has the molecular formula C24H26BrN3O2S and a molecular weight of 500.46 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-[(5-methyl-2-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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 21379593
• Molecular Formula: C24H26BrN3O2S
• Molecular Weight: 500.46 g/mol
• Exact Mass: 499.09
• IUPAC Name: 1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H26BrN3O2S/c1-5-12-28-23(14-30-22-13-17(4)6-11-20(22)16(2)3)26-27-24(28)31-15-21(29)18-7-9-19(25)10-8-18/h5-11,13,16H,1,12,14-15H2,2-4H3
• InChIKey: LIEYFXUBCNLQTD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	6.21
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-[(5-methyl-2-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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 21379593) is 1-(4-bromophenyl)-2-[[5-[(5-methyl-2-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-[(5-methyl-2-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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)c1ccc(Br)cc1.

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

The InChIKey is LIEYFXUBCNLQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O2S/c1-5-12-28-23(14-30-22-13-17(4)6-11-20(22)16(2)3)26-27-24(28)31-15-21(29)18-7-9-19(25)10-8-18/h5-11,13,16H,1,12,14-15H2,2-4H3.

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

1-(4-bromophenyl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 500.46 g/mol, XLogP of 6.21, 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-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 21379593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).