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

C19H16N4O2S — CID 118734156

IUPAC1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H16N4O2S/c1-13-7-9-15(10-8-13)23-17(24)11-16(18(23)25)26-19-21-20-12-22(19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKeyXRYMPEYWZQAWLC-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.00
Rot. Bonds4

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

1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (PubChem CID 118734156) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
PubChem CID118734156
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1
InChIInChI=1S/C19H16N4O2S/c1-13-7-9-15(10-8-13)23-17(24)11-16(18(23)25)26-19-21-20-12-22(19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3
InChIKeyXRYMPEYWZQAWLC-UHFFFAOYSA-N
XLogP3.00
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (CID 118734156) is 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(Sc3nncn3-c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is XRYMPEYWZQAWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-13-7-9-15(10-8-13)23-17(24)11-16(18(23)25)26-19-21-20-12-22(19)14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione?
1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 364.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 118734156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).