4-Amino-1,2,4-triazole

Base Information

• Chemical Name: 4-Amino-1,2,4-triazole
• CAS No.: 584-13-4
• Molecular Formula: C2H4N4
• Molecular Weight: 84.0806
• Hs Code.: 2933 99 80
• European Community (EC) Number: 209-533-5
• NSC Number: 7242,3263
• UNII: O57Y04816H
• DSSTox Substance ID: DTXSID9033058
• Nikkaji Number: J36.631E
• Wikidata: Q27285357
• ChEMBL ID: CHEMBL1868166
• Mol file: 584-13-4.mol

Synonyms:4-amino-1,2,4-triazole

Chemical Property of 4-Amino-1,2,4-triazole

Chemical Property:

• Appearance/Colour: white to off-white or beige crystalline powder
• Melting Point: 84-86 °C(lit.)
• Refractive Index: 1.7390 (estimate)
• Boiling Point: 267.649 °C at 760 mmHg
• PKA: 3.20±0.10(Predicted)
• Flash Point: 115.67 °C
• PSA: 56.73000
• Density: 1.599 g/cm³
• LogP: -0.42690
• Storage Temp.: Store below +30°C.
• Solubility.: methanol: 0.1 g/mL, clear
• Water Solubility.: 810 g/L (20 ºC)
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 84.043596145
• Heavy Atom Count: 6
• Complexity: 38.8

Purity/Quality:

99% ^*data from raw suppliers

4-Amino-1- ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-42/43
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NN=CN1N

Technology Process of 4-Amino-1,2,4-triazole

There total 30 articles about 4-Amino-1,2,4-triazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 68.0%

formic acid hydrazide (624-84-0) → 4-amino-1,2,4-triazole (584-13-4)

Guidance literature:

With pyrographite; In ethanol; at 100 ℃;

Reference yield: 51.0%

formic acid (64-18-6) → 4-amino-1,2,4-triazole (584-13-4)

Guidance literature:

With hydrazine hydrate; at 200 ℃; for 5h;

DOI:10.1016/j.molstruc.2007.03.007

Reference yield: 3.0%

1,2,4-Triazole (288-88-0) → 4-amino-1,2,4-triazole (584-13-4) + 1-amino-1,2,4-triazole (24994-60-3)

Guidance literature:

With potassium hydroxide; hydroxylamine-O-sulfonic acid; In water; at 70 ℃; for 1h;

upstream raw materials:

1,2-dihydro-[1,2,4,5]tetrazine

formic acid

1,2-dihydro-[1,2,4,5]tetrazine-3-carboxylic acid

diformylhydrazine

Downstream raw materials:

1-Furfurylidenamino-1,3,4-triazol

benzo[1,3]dioxol-5-ylmethylene-[1,2,4]triazol-4-yl-amine

6-Methyl-s-triazolo<4,3-b>pyridazin

N-p-Tolyl-N'-<1,3,4>triazolyl-thioharnstoff

Refernces

Synthesis and investigation of the conformational mobility of certain (N-benzyl-N-nitrosoamino)azoles

10.1007/s10593-005-0152-1

The study focuses on the synthesis and investigation of the conformational mobility of certain (N-benzyl-N-nitrosoamino)azoles. These compounds are derivatives of 1- and 4-amino-1,2,4-triazoles, 2-amino-5-phenyltetrazoles, 1-aminobenzotriazole, 7-amino-8-methyltheophylline, and 1-amino-3-methylbenzimidazol-2-one. The research aimed to determine the ratio of E- and Z-forms of these compounds, which arise due to hindered rotation about the N–N(O) bond, using 1H NMR spectroscopy. The energy of activation for the E?Z transition was also estimated in several cases. The study serves to understand how the nature of the heterocyclic ring influences the position of the E?Z equilibrium in solutions and the rotational barrier around the N–N(O) bond, with the goal of gaining insights into the conformational preferences and dynamics of these complex molecules.

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