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

C12H9FN4O2S — CID 2918223

IUPAC1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C12H9FN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)
InChIKeyIGOCLTQNWNQXMT-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.37
Rot. Bonds3

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

1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2918223) has the molecular formula C12H9FN4O2S and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2918223
Molecular FormulaC12H9FN4O2S
Molecular Weight292.30 g/mol
Exact Mass292.04
IUPAC Name1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C12H9FN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)
InChIKeyIGOCLTQNWNQXMT-UHFFFAOYSA-N
XLogP1.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2886035
N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2364876
3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
CID 9619306
N-(2,4-difluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 703294
1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2878813
1-(3-methylphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 3125499
1-phenyl-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 3291456
2-(6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-N-phenylacetamide
CID 2955968
N-(2-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 701400
Cambridge id 6259403
CID 738845
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2918223) is 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is O=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is IGOCLTQNWNQXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16).
What are the key properties of 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 292.30 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2918223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).