3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

C25H20N4O3S — CID 2931430

IUPAC3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(-c2nc(SC3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)n[nH]2)cc1
InChIInChI=1S/C25H20N4O3S/c1-16-7-9-17(10-8-16)23-26-25(28-27-23)33-21-15-22(30)29(24(21)31)18-11-13-20(14-12-18)32-19-5-3-2-4-6-19/h2-14,21H,15H2,1H3,(H,26,27,28)
InChIKeyPQIJWTIPDDTKMH-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.00
Rot. Bonds6

About 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2931430) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2931430
Molecular FormulaC25H20N4O3S
Molecular Weight456.53 g/mol
Exact Mass456.13
IUPAC Name3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(-c2nc(SC3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)n[nH]2)cc1
InChIInChI=1S/C25H20N4O3S/c1-16-7-9-17(10-8-16)23-26-25(28-27-23)33-21-15-22(30)29(24(21)31)18-11-13-20(14-12-18)32-19-5-3-2-4-6-19/h2-14,21H,15H2,1H3,(H,26,27,28)
InChIKeyPQIJWTIPDDTKMH-UHFFFAOYSA-N
XLogP5.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione (CID 2931430) is 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is Cc1ccc(-c2nc(SC3CC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)n[nH]2)cc1.
What is the InChIKey of 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is PQIJWTIPDDTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-16-7-9-17(10-8-16)23-26-25(28-27-23)33-21-15-22(30)29(24(21)31)18-11-13-20(14-12-18)32-19-5-3-2-4-6-19/h2-14,21H,15H2,1H3,(H,26,27,28).
What are the key properties of 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione?
3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 456.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2931430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).