5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine

Base Information

• Chemical Name: 5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine
• CAS No.: 313662-92-9
• Molecular Formula: C₈H₇FN₄
• Molecular Weight: 178.169
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60350634
• Wikidata: Q82126677
• Mol file: 313662-92-9.mol

Synonyms:5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine;313662-92-9;3-(2-fluorophenyl)-1h-1,2,4-triazol-5-amine;5-(2-fluorophenyl)-1H-1,2,4-triazol-3-amine;SCHEMBL1528687;DTXSID60350634;MFCD05182370;STK743413;AKOS000111499;AKOS000641326;BS-36755;CS-0269549;EN300-67493;F0346-0572;5-(2-Fluorophenyl)-1,2-dihydro-3h-1,2,4-triazol-3-imine;5-(2-Fluorophenyl)-4H-1,2,4-triazol-3-amine, AldrichCPR

Chemical Property of 5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine

Chemical Property:

• Vapor Pressure: 4.31E-07mmHg at 25°C
• Boiling Point: 414.9°C at 760 mmHg
• Flash Point: 204.7°C
• PSA: 67.59000
• Density: 1.414g/cm³
• LogP: 1.77420
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.06547440
• Heavy Atom Count: 13
• Complexity: 178

Purity/Quality:

98% ^*data from raw suppliers

5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C2=NC(=NN2)N)F

Technology Process of 5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine

There total 2 articles about 5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine 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:

2-fluorobezohydrazide (446-24-2) → 5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine (313662-92-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / 1,4-dioxane / Reflux

2: toluene-4-sulfonic acid / 1,4-dioxane; water / Reflux

With toluene-4-sulfonic acid; sodium hydroxide; In 1,4-dioxane; water;

DOI:10.1016/j.bioorg.2021.104782

Reference yield:

methyl 2-fluorobenzoate (394-35-4) → 5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine (313662-92-9)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / ethanol / Reflux

2: sodium hydroxide / 1,4-dioxane / Reflux

3: toluene-4-sulfonic acid / 1,4-dioxane; water / Reflux

With toluene-4-sulfonic acid; hydrazine hydrate; sodium hydroxide; In 1,4-dioxane; ethanol; water;

DOI:10.1016/j.bioorg.2021.104782

Reference yield: 52.8%

5-(2-fluorophenyl)-4H-1,2,4-triazol-3-amine (313662-92-9) + 1,3-cylohexanedione (504-02-9) + 4-hydroxy-benzaldehyde (123-08-0,65581-83-1) → 2-(2-fluorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one

Guidance literature:

With acetic acid; In ethanol; Reflux;

DOI:10.1016/j.bioorg.2021.104782

upstream raw materials:

2-fluorobezohydrazide

methyl 2-fluorobenzoate

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