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

C14H14N4O2S — CID 2886035

IUPAC1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1
InChIInChI=1S/C14H14N4O2S/c1-8-3-9(2)5-10(4-8)18-12(19)6-11(13(18)20)21-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17)
InChIKeyZFKWFHMKVZEDEN-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.85
Rot. Bonds3

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

1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2886035) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2886035
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1
InChIInChI=1S/C14H14N4O2S/c1-8-3-9(2)5-10(4-8)18-12(19)6-11(13(18)20)21-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17)
InChIKeyZFKWFHMKVZEDEN-UHFFFAOYSA-N
XLogP1.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.85
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-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2886035) is 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is Cc1cc(C)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is ZFKWFHMKVZEDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8-3-9(2)5-10(4-8)18-12(19)6-11(13(18)20)21-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 302.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2886035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).