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

C19H15Br2N3OS — CID 134064689

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

1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 134064689) has the molecular formula C19H15Br2N3OS and a molecular weight of 493.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 134064689
• Molecular Formula: C19H15Br2N3OS
• Molecular Weight: 493.22 g/mol
• Exact Mass: 490.93
• IUPAC Name: 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C=CCn1nc(SCC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C19H15Br2N3OS/c1-2-11-24-18(14-5-9-16(21)10-6-14)22-19(23-24)26-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2
• InChIKey: FLVOOXHHVLTTOS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.22
LogP ≤ 5	5.63
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 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 134064689) is 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1nc(SCC(=O)c2ccc(Br)cc2)nc1-c1ccc(Br)cc1.

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

The InChIKey is FLVOOXHHVLTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3OS/c1-2-11-24-18(14-5-9-16(21)10-6-14)22-19(23-24)26-12-17(25)13-3-7-15(20)8-4-13/h2-10H,1,11-12H2.

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

1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 493.22 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 134064689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).