3,5-Diphenyl-4H-1,2,4-triazole

Name: 3,5-Diphenyl-4H-1,2,4-triazole
Brand: ChemScene
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CAS No. 2039-06-7
Cat. No. CS-0156377
Molecule weight221.26
Purity≥98%
MDL No.MFCD00188356

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Type	HazMat Fee
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FedEx Limited Quantities Ground	$0.00
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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3,5-Diphenyl-4H-1,2,4-triazole|CS-0156377

Structure of 2039-06-7

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General Information

CAS No. 2039-06-7
Cat. No. CS-0156377
Purity ≥98%
MDL No. MFCD00188356
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₄H₁₁N₃
Molecular Weight 221.26
Synonym(s) None
SMILES N=1N=C(NC1C=2C=CC=CC2)C=3C=CC=CC3

Description

3,5-Diphenyl-4H-1,2,4-triazole features a rigid, electron-deficient triazole core flanked by two phenyl groups, enhancing π-stacking and stability. This configuration supports roles in coordination chemistry and as a building block for bioactive heterocycles. The compound exhibits bench-stable handling and compatibility with standard synthetic protocols.

Application

3,5-Diphenyl-4H-1,2,4-triazole serves as a robust heterocyclic building block in medicinal chemistry and materials science. Its aromatic triazole core exhibits excellent bench stability and functional group tolerance, enabling reliable participation in palladium-catalyzed cross-coupling reactions. The molecule functions as a versatile scaffold for constructing biologically active compounds and advanced ligands due to its planar structure and moderate basicity.

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-H413
Precautionary Statements : P264-P273-P280-P302+P352-P362-P501

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Computational Chemistry Data

TPSA 41.57
LogP 3.1387
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Material Science Metal Organic Frameworks Nitrogen MOFs Linkers

Material Science Organic-Inorganic Hybrid Materials Metal Organic Frameworks (MOF) Raw Materials Organic Linker Molecules

Material Science Polymer/Macromolecule Reagents Metal Organic Frameworks (MOF) Raw Materials Organic Linker Molecules

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3,5-Diphenyl-4H-1,2,4-triazole

CAS No. 2039-06-7

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