3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione

C13H12N4O2S — CID 2948593

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1nc(SC2CC(=O)N(c3ccccc3)C2=O)n[nH]1
InChIInChI=1S/C13H12N4O2S/c1-8-14-13(16-15-8)20-10-7-11(18)17(12(10)19)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15,16)
InChIKeyGAWJDJNLERXJPB-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.54
Rot. Bonds3

About 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 2948593) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
PubChem CID2948593
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
SMILESCc1nc(SC2CC(=O)N(c3ccccc3)C2=O)n[nH]1
InChIInChI=1S/C13H12N4O2S/c1-8-14-13(16-15-8)20-10-7-11(18)17(12(10)19)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15,16)
InChIKeyGAWJDJNLERXJPB-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 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione (CID 2948593) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is Cc1nc(SC2CC(=O)N(c3ccccc3)C2=O)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is GAWJDJNLERXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-8-14-13(16-15-8)20-10-7-11(18)17(12(10)19)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15,16).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione?
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-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 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2948593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).