Amitrole

Base Information

• Chemical Name: Amitrole
• CAS No.: 65312-61-0
• Deprecated CAS: 11121-00-9,155-25-9,16681-74-6,29212-82-6,30922-30-6,6051-75-8,151517-46-3,63598-72-1,64598-23-8,1057722-43-6,2356230-47-0,151517-46-3,155-25-9,16681-74-6,29212-82-6,30922-30-6,6051-75-8,63598-72-1,64598-23-8
• Molecular Formula: C₂H₄N₄
• Molecular Weight: 84.0806
• European Community (EC) Number: 200-521-5,265-695-7
• ICSC Number: 0631
• NSC Number: 34809,7243
• UN Number: 3077,2588
• UNII: ZF80H5GXUF
• DSSTox Substance ID: DTXSID0020076
• Nikkaji Number: J2.345K
• Wikipedia: 3-amino-1,2,4-triazole
• Wikidata: Q423314
• NCI Thesaurus Code: C44331
• Metabolomics Workbench ID: 52240
• ChEMBL ID: CHEMBL232801
• Mol file: 65312-61-0.mol

Synonyms:3-Amino-1,2,4-triazole;Aminotriazole;Amitrole

Chemical Property of Amitrole

Chemical Property:

• Boiling Point: 347.2 °C at 760 mmHg
• PKA: 11.14±0.20(Predicted)
• Flash Point: 190.7 °C
• Density: 1.488g/cm³
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 84.043596145
• Heavy Atom Count: 6
• Complexity: 44.8
• Transport DOT Label: Class 9

Purity/Quality:

97% ^*data from raw suppliers

4H-1,2,4-Triazol-3-amine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Chemical Classes: Pesticides -> Herbicides, Other
• Canonical SMILES: C1=NNC(=N1)N
• Inhalation Risk: A nuisance-causing concentration of airborne particles can be reached on spraying.
• Effects of Short Term Exposure: The substance is mildly irritating to the eyes and skin.
• Effects of Long Term Exposure: Tumours have been detected in experimental animals but may not be relevant to humans.

Technology Process of Amitrole

There total 2 articles about Amitrole 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:

N,N-dimethyl-N'-(4H-1,2,4-triazol-3-yl) formamidine (78158-91-5) → dimethyl amine (124-40-3) + 4H-1,2,4-triazol-3-amine (61-82-5,155-25-9,64598-23-8,65312-61-0,6051-75-8)

Guidance literature:

With perchloric acid; cerium(IV) ammonium sulphate; sodium perchlorate; In water; at 20.04 ℃; for 24h; Reagent/catalyst; Temperature; Kinetics; Mechanism; Sealed tube;

DOI:10.1007/s10953-016-0438-1

Reference yield:

N,N-dimethyl-N'-(4H-1,2,4-triazol-3-yl) formamidine (78158-91-5) → 4H-1,2,4-triazol-3-amine (61-82-5,155-25-9,64598-23-8,65312-61-0,6051-75-8)

Guidance literature:

With ruthenium trichloride; potassium hexacyanoferrate(III); sodium perchlorate; sodium hydroxide; In water; at 39.84 ℃; Concentration; Temperature; Catalytic behavior;

DOI:10.1007/s12039-016-1067-3

Reference yield: 89.0%

4-bromo-4'-methoxychalcone (92873-00-2) + 4H-1,2,4-triazol-3-amine (61-82-5,155-25-9,64598-23-8,65312-61-0,6051-75-8) → 7-(4-bromophenyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 120 ℃; for 24h;

DOI:10.1016/j.tetlet.2014.12.135

upstream raw materials:

N,N-dimethyl-N'-(4H-1,2,4-triazol-3-yl) formamidine

Downstream raw materials:

5-oxo-7-phenyl-4,5,6,7-tetrahydro-1,2,4-triazolo[1,5-a]pyrimidine

10-benzylidene-6-phenyl-6,7,8,9,10,11-hexahydrobenzo[g][1,2,4]triazolo[3,4-a]quinazolin-5-ol

10-benzylidene-6-phenyl-6,7,8,9,10,11-hexahydrobenzo[g][1,2,4]triazolo[4,3-b]quinazolin-5-ol

9-benzylidene-6-phenyl-7,8,9,10-tetrahydro-6H-cyclopenta[g][1,2,4]triazolo[3,4-b]quinazolin-5-ol