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

C26H19BrN4O3S — CID 21371040

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

2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione (PubChem CID 21371040) has the molecular formula C26H19BrN4O3S and a molecular weight of 547.43 g/mol. Its IUPAC name is 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 21371040
• Molecular Formula: C26H19BrN4O3S
• Molecular Weight: 547.43 g/mol
• Exact Mass: 546.04
• IUPAC Name: 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione
• SMILES: CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C26H19BrN4O3S/c1-2-30-23(28-29-26(30)35-15-22(32)16-7-11-18(27)12-8-16)17-9-13-19(14-10-17)31-24(33)20-5-3-4-6-21(20)25(31)34/h3-14H,2,15H2,1H3
• InChIKey: RYJDGRLLHOEHEO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione (CID 21371040) is 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione is CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(N2C(=O)c3ccccc3C2=O)cc1.

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

The InChIKey is RYJDGRLLHOEHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O3S/c1-2-30-23(28-29-26(30)35-15-22(32)16-7-11-18(27)12-8-16)17-9-13-19(14-10-17)31-24(33)20-5-3-4-6-21(20)25(31)34/h3-14H,2,15H2,1H3.

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

2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione has a molecular weight of 547.43 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 21371040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).