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

C14H14N4O4S — CID 2918437

IUPAC1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c(OC)c1
InChIInChI=1S/C14H14N4O4S/c1-21-8-3-4-9(10(5-8)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)
InChIKeyVXDACCBZBZFLHE-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.25
Rot. Bonds5

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

1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (PubChem CID 2918437) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
PubChem CID2918437
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c(OC)c1
InChIInChI=1S/C14H14N4O4S/c1-21-8-3-4-9(10(5-8)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)
InChIKeyVXDACCBZBZFLHE-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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Related Compounds

N-(2-Methoxyphenyl)-2-(1H-1,2,4-triazol-3-ylthio)acetamide
CID 2254375
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,4-dimethoxy-phenyl)-acetamide
CID 796220
N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 3152989
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 796221
N-(2,4-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2572849
1-(4-methoxyphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 3125501
1-(3,5-dimethoxyphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 2919462
1-(3-methoxyphenyl)-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 2871463
N-(2-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 16356899
N-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 892737
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2586638

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione (CID 2918437) is 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)CC(Sc3ncn[nH]3)C2=O)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
The InChIKey is VXDACCBZBZFLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-21-8-3-4-9(10(5-8)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-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione?
1-(2,4-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-(2,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2918437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).