4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one

Name: 4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one
Brand: ChemScene
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CAS No. 214117-50-7
Cat. No. CS-0376968
Purity≥95%
MDL No.MFCD04125620

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4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one|CS-0376968

Structure of 214117-50-7

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General Information

CAS No. 214117-50-7
Cat. No. CS-0376968
Purity ≥95%
MDL No. MFCD04125620
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₆BrN₃O
Molecular Weight 240.06
Synonym(s) 4-(4-bromophenyl)-2H-1,2,4-triazol-3(4H)-one
SMILES O=C1NN=CN1C2=CC=C(Br)C=C2

Description

4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one features a brominated phenyl group conjugated to a triazolone core, delivering enhanced electron-withdrawing character and improved metabolic stability. This scaffold integrates readily into bioactive molecules, serving as a robust pharmacophore in medicinal chemistry. The compound exhibits excellent bench stability and solubility under standard conditions.

Application

4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one serves as a versatile building block for the synthesis of triazolyl-substituted biaryl scaffolds. Its bromo group enables efficient palladium-catalyzed cross-coupling reactions, facilitating the construction of complex heterocycles and functionalized aryl systems. The triazolone core exhibits good bench stability and compatibility with standard purification methods, making it well-suited for iterative medicinal chemistry campaigns and API intermediate development.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P261-P280-P302+P352

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Computational Chemistry Data

TPSA 50.68
LogP 1.3231
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-(4-Bromophenyl)-1H-1,2,4-triazol-5(4H)-one

CAS No. 214117-50-7

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