1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione

C13H10ClFN4O2 — CID 75453950

IUPAC1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C13H10ClFN4O2/c14-10-5-9(1-2-11(10)15)19-7-8(16-17-19)6-18-12(20)3-4-13(18)21/h1-2,5,7H,3-4,6H2
InChIKeyCPEAQIXQGFSWLC-UHFFFAOYSA-N
MW308.70 g/mol
LogP1.71
Rot. Bonds3

About 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione

1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 75453950) has the molecular formula C13H10ClFN4O2 and a molecular weight of 308.70 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
PubChem CID75453950
Molecular FormulaC13H10ClFN4O2
Molecular Weight308.70 g/mol
Exact Mass308.05
IUPAC Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C13H10ClFN4O2/c14-10-5-9(1-2-11(10)15)19-7-8(16-17-19)6-18-12(20)3-4-13(18)21/h1-2,5,7H,3-4,6H2
InChIKeyCPEAQIXQGFSWLC-UHFFFAOYSA-N
XLogP1.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.70
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
CID 97350153
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 75502345
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 75519922
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038433
[(2R)-4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]morpholin-2-yl]methanol
CID 99853569
2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 130302384
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309889
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-N-methyl-1-methylsulfinylpropan-2-amine
CID 75509231

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione (CID 75453950) is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is CPEAQIXQGFSWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4O2/c14-10-5-9(1-2-11(10)15)19-7-8(16-17-19)6-18-12(20)3-4-13(18)21/h1-2,5,7H,3-4,6H2.
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione?
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 308.70 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 75453950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).