2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

C24H17ClN4O2S — CID 4580241

About 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (PubChem CID 4580241) has the molecular formula C24H17ClN4O2S and a molecular weight of 460.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
• PubChem CID: 4580241
• Molecular Formula: C24H17ClN4O2S
• Molecular Weight: 460.95 g/mol
• Exact Mass: 460.08
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
• SMILES: Cc1cccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H17ClN4O2S/c1-15-5-4-6-18(13-15)29-21(16-9-11-17(25)12-10-16)26-27-24(29)32-14-28-22(30)19-7-2-3-8-20(19)23(28)31/h2-13H,14H2,1H3
• InChIKey: DFKIEQQRGQBRSF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione (CID 4580241) is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is Cc1cccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2ccc(Cl)cc2)c1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

The InChIKey is DFKIEQQRGQBRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O2S/c1-15-5-4-6-18(13-15)29-21(16-9-11-17(25)12-10-16)26-27-24(29)32-14-28-22(30)19-7-2-3-8-20(19)23(28)31/h2-13H,14H2,1H3.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione?

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 460.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 4580241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).