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

C14H14N4O4S — CID 2919462

IUPAC1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1
InChIInChI=1S/C14H14N4O4S/c1-21-9-3-8(4-10(5-9)22-2)18-12(19)6-11(13(18)20)23-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17)
InChIKeyNYZXCJNMENRVTR-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.25
Rot. Bonds5

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

1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2919462) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2919462
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1
InChIInChI=1S/C14H14N4O4S/c1-21-9-3-8(4-10(5-9)22-2)18-12(19)6-11(13(18)20)23-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17)
InChIKeyNYZXCJNMENRVTR-UHFFFAOYSA-N
XLogP1.25
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2919462) is 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is COc1cc(OC)cc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is NYZXCJNMENRVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-21-9-3-8(4-10(5-9)22-2)18-12(19)6-11(13(18)20)23-14-15-7-16-17-14/h3-5,7,11H,6H2,1-2H3,(H,15,16,17).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione has a molecular weight of 334.36 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2919462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).