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1,2,4-Triazole

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1,2,4-Triazole Basic information

Product Name:
1,2,4-Triazole
Synonyms:
  • TA-4
  • PYRRODIAZOLE
  • TRIAZOLE
  • TRIAZOLE(1,2,4-)
  • 1H-1,2,4-TRIAZOLE
  • 1-HYDRO-1,2,4-TRIAZOLE
  • 1,2,4-1H-TRIAZOLE
  • 4H-1,2,4-triazole
CAS:
288-88-0
MF:
C2H3N3
MW:
69.07
EINECS:
206-022-9
Product Categories:
  • Water treatment
  • Isolabel
  • Building Blocks
  • Heterocyclic Building Blocks
  • Triazoles
  • Piperidines ,Piperazines ,Homopiperidines
  • Pyrazoles & Triazoles
  • Heterocyclic Compounds
  • Alpha sort
  • Environmental Standards
  • MetabolitesPesticides&Metabolites
  • Pesticides&Metabolites
  • Q-ZAlphabetic
  • TP - TZ
  • Cefoperazone
  • Biochemistry
  • Condensation & Active Esterification
  • Condensing Agents (DNA / RNA Synthesis)
  • Nucleosides, Nucleotides & Related Reagents
  • Protecting Agents, Phosphorylating Agents & Condensing Agents
  • Synthetic Organic Chemistry
  • Pyrazoles & Triazoles
Mol File:
288-88-0.mol
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1,2,4-Triazole Chemical Properties

Melting point:
119-121 °C (lit.)
Boiling point:
260 °C (lit.)
Density 
1.15 g/cm3 (130℃)
refractive index 
1.4854 (estimate)
Flash point:
140 °C
storage temp. 
Store below +30°C.
solubility 
547g/l
pka
2.27(at 20℃)
form 
Crystalline Powder and Flakes
color 
White
PH
8 (10g/l, H2O, 20℃)
Water Solubility 
1250 g/L (20 ºC)
Merck 
14,9605
BRN 
104767
InChIKey
NSPMIYGKQJPBQR-UHFFFAOYSA-N
CAS DataBase Reference
288-88-0(CAS DataBase Reference)
NIST Chemistry Reference
1H-1,2,4-Triazole(288-88-0)
EPA Substance Registry System
1,2,4-Triazole (288-88-0)
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Safety Information

Hazard Codes 
Xn,Xi,C
Risk Statements 
22-36-63-34
Safety Statements 
36/37-45-36/37/39-27-26
WGK Germany 
2
RTECS 
XZ3806000
Hazard Note 
Irritant
TSCA 
Yes
HS Code 
29339990
Hazardous Substances Data
288-88-0(Hazardous Substances Data)
Toxicity
LD50 orally in Rabbit: 1650 mg/kg LD50 dermal Rabbit 3129 - 4200 mg/kg

MSDS

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1,2,4-Triazole Usage And Synthesis

Chemical Properties

white crystalline powder and flakes

Uses

1,2,4-Triazole is present in a large variety of fungicides as C14-demethylase-inhibitors. In addition they are used in synthetic chemical reactions such as the design and preparation of ghrelin receptor ligand antagonists, like JMV 2959.

Uses

1,2,4-Triazole is used in the production of pesticides, pharmaceuticals (fluconazole), dyes and rubber additives, and also in the photoconductor of replication system. Intermediate of antifungal fluconazole.

Definition

A heterocyclic organic compound with a five-membered ring containing two carbon atoms and three nitrogen atoms. There are two isomers.

Definition

1,2,4-triazole is a chemical substance with molecular formula C2H3N3, molecular weight 69.07 and CAS No. 288-88-0. Colorless acicular crystal, soluble in water and ethanol. 1H-1,2,4-triazole is a 1,2,4-triazole. It is a tautomer of a 3H-1,2,4-triazole and a 4H-1,2,4-triazole.
Triazole is an aromatic five membered heterocyclic compound. Its unique structure is conducive to the formation of a variety of non covalent bonds and is easy to promote the binding of proteins, enzymes and receptors, thus showing a wide range of biological pharmacological activities, such as anticancer, antispasmodic, antibacterial, anti HIV. In particular, 1,2,3-triazole has strong thermal stability and acid-base stability, and is not sensitive to redox, hydrolysis and enzymatic degradation. It is often used as a pharmacodynamic group in drug synthesis.

Chemical Synthesis

Alkyl bromide and sodium azide were used as raw materials to prepare organic azides, and a series of 1,2,3-triazole small molecules were prepared by click chemistry. The structures of the six products were characterized by 1H NMR, 13C NMR and IR. the products were expected targets. Furthermore, the effect of different substituent structure on the reaction was discussed. Especially the introduction of drug molecule ethisterone, which is expected to provide a certain experimental basis for the application of triazole and its derivatives in biomedicine and other fields.
As shown in the figure, alkyl bromide and sodium azide were used as raw materials, N, N-dimethylformamide was used as solvent, and reacted at room temperature for 20 hours under the protection of nitrogen. After the reaction, the solvent was extracted, dried, filtered and spin evaporated to obtain alkyl azide compound 1.Put a certain proportion of alkyl azide 1 and alkynyl compound 2 into a round bottom flask, copper powder and copper acetate as catalysts, acetonitrile as solvent, and react at room temperature for 4 hours under the protection of nitrogen. After that, extract, dry, filter and spin the solvent, and purify by thin chromatography to obtain triazole compound 3.

Purification Methods

Crystallise 1,2,4-triazole from EtOH, H2O, EtOAc (m 120.5-121o), or EtOH/*C6H6. The hydrochloride has m 170o, and the picrate has m 163-164o (from H2O or CHCl3). [Barszcz et al. J Chem Soc, Dalton Trans 2025 1986]. [Beilstein 26 H 13, 26 II 6, 26 III/IV 35.]

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