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

C15H14ClFN4O2 — CID 75502345

IUPAC1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)C1=O
InChIInChI=1S/C15H14ClFN4O2/c1-15(2)6-13(22)20(14(15)23)7-9-8-21(19-18-9)10-3-4-12(17)11(16)5-10/h3-5,8H,6-7H2,1-2H3
InChIKeyIHFXSSZMHLGOKJ-UHFFFAOYSA-N
MW336.75 g/mol
LogP2.34
Rot. Bonds3

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

1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 75502345) has the molecular formula C15H14ClFN4O2 and a molecular weight of 336.75 g/mol. Its IUPAC name is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID75502345
Molecular FormulaC15H14ClFN4O2
Molecular Weight336.75 g/mol
Exact Mass336.08
IUPAC Name1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)C1=O
InChIInChI=1S/C15H14ClFN4O2/c1-15(2)6-13(22)20(14(15)23)7-9-8-21(19-18-9)10-3-4-12(17)11(16)5-10/h3-5,8H,6-7H2,1-2H3
InChIKeyIHFXSSZMHLGOKJ-UHFFFAOYSA-N
XLogP2.34
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 52.34
H-Bond Donors ≤ 50
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-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 75502345) is 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione is CC1(C)CC(=O)N(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)C1=O.
What is the InChIKey of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is IHFXSSZMHLGOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2/c1-15(2)6-13(22)20(14(15)23)7-9-8-21(19-18-9)10-3-4-12(17)11(16)5-10/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 336.75 g/mol, XLogP of 2.34, 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]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 75502345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).