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

C12H10N4O2S — CID 3291456

IUPAC1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccccc1
InChIInChI=1S/C12H10N4O2S/c17-10-6-9(19-12-13-7-14-15-12)11(18)16(10)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14,15)
InChIKeyVLSAMKRKIRBAKL-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.23
Rot. Bonds3

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

1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 3291456) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID3291456
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccccc1
InChIInChI=1S/C12H10N4O2S/c17-10-6-9(19-12-13-7-14-15-12)11(18)16(10)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14,15)
InChIKeyVLSAMKRKIRBAKL-UHFFFAOYSA-N
XLogP1.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.23
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
3-phenyl-2-(4H-1,2,4-triazol-4-ylimino)-1,3-thiazolan-4-one
CID 9619306
1-(4-methylphenyl)-3-(1H-1,2,4-triazol-5-ylthio)pyrrolidine-2,5-dione
CID 2878813
3-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 2948593
1-(3-methylphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 3125499
2-(6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-N-phenylacetamide
CID 2955968
Cambridge id 6259403
CID 738845
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
N',N'-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetohydrazide
CID 2342815
1-(3,4-dimethylphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 2873851
1-[4-(propan-2-yl)phenyl]-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 2927108
N-(4-acetamidophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 861930

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 3291456) is 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is O=C1CC(Sc2ncn[nH]2)C(=O)N1c1ccccc1.
What is the InChIKey of 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is VLSAMKRKIRBAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c17-10-6-9(19-12-13-7-14-15-12)11(18)16(10)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,13,14,15).
What are the key properties of 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 274.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3291456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).