5-(Trifluoromethyl)-1H-1,2,3-triazole

Name: 5-(Trifluoromethyl)-1H-1,2,3-triazole
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CAS No. 40964-54-3
Cat. No. CS-0343140
Molecule weight137.06
Purity≥97%
MDL No.MFCD27920868

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5-(Trifluoromethyl)-1H-1,2,3-triazole|CS-0343140

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General Information

CAS No. 40964-54-3
Cat. No. CS-0343140
Purity ≥97%
MDL No. MFCD27920868
Storage 4°C
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃H₂F₃N₃
Molecular Weight 137.06
Synonym(s) 5-trifluoromethyl-1,2,3-triazole
SMILES FC(C1=CN=NN1)(F)F

Description

5-(Trifluoromethyl)-1H-1,2,3-triazole features a strongly electron-deficient triazole core augmented by a trifluoromethyl group, enhancing its stability and enabling selective incorporation into bioactive scaffolds. This bench-stable heterocycle serves as a key building block in medicinal chemistry, particularly for modulating metabolic resistance and improving membrane permeability in drug candidates.

Application

5-(Trifluoromethyl)-1H-1,2,3-triazole serves as a stable, bench-ready bioisostere for aromatic heterocycles and carboxylic acids, enabling efficient incorporation into drug-like scaffolds. Its trifluoromethyl group enhances metabolic stability and lipophilicity, while the triazole ring provides versatile coordination in metal-catalyzed couplings. The compound exhibits excellent functional group tolerance and facilitates rapid access to diverse heterocyclic architectures via click chemistry and transition-metal-catalyzed transformations.

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 : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 41.57
LogP 0.8235
H_Acceptors 2
H_Donors 1
Rotatable_Bonds 0

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Key Words

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5-(Trifluoromethyl)-1H-1,2,3-triazole

CAS No. 40964-54-3

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