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

C21H17BrN4O2S — CID 134064809

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

2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 134064809) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• PubChem CID: 134064809
• Molecular Formula: C21H17BrN4O2S
• Molecular Weight: 469.36 g/mol
• Exact Mass: 468.03
• IUPAC Name: 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
• SMILES: C=CCn1nc(SCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C21H17BrN4O2S/c1-2-11-26-18(14-7-9-15(22)10-8-14)23-21(24-26)29-13-12-25-19(27)16-5-3-4-6-17(16)20(25)28/h2-10H,1,11-13H2
• InChIKey: FUQIOHQEUABXMN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 134064809) is 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is C=CCn1nc(SCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc(Br)cc1.

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

The InChIKey is FUQIOHQEUABXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c1-2-11-26-18(14-7-9-15(22)10-8-14)23-21(24-26)29-13-12-25-19(27)16-5-3-4-6-17(16)20(25)28/h2-10H,1,11-13H2.

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

2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 469.36 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 134064809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).