1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione

C13H12N4O2S — CID 2878813

IUPAC1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1
InChIInChI=1S/C13H12N4O2S/c1-8-2-4-9(5-3-8)17-11(18)6-10(12(17)19)20-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16)
InChIKeySAPBJHBAACSRFO-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.54
Rot. Bonds3

About 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione

1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2878813) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2878813
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1
InChIInChI=1S/C13H12N4O2S/c1-8-2-4-9(5-3-8)17-11(18)6-10(12(17)19)20-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16)
InChIKeySAPBJHBAACSRFO-UHFFFAOYSA-N
XLogP1.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2878813) is 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is SAPBJHBAACSRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-2-4-9(5-3-8)17-11(18)6-10(12(17)19)20-13-14-7-15-16-13/h2-5,7,10H,6H2,1H3,(H,14,15,16).
What are the key properties of 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 288.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2878813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).