4-amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 105576-60-1
• Molecular Formula: C9H10N4S
• Molecular Weight: 206.271
• DSSTox Substance ID: DTXSID60359440
• Nikkaji Number: J2.256.488I
• Wikidata: Q82140648
• ChEMBL ID: CHEMBL2287697
• Mol file: 105576-60-1.mol

Synonyms:105576-60-1;4-amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol;4-Amino-5-(m-tolyl)-4H-1,2,4-triazole-3-thiol;4-amino-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione;4-Amino-5-m-tolyl-4H-[1,2,4]triazole-3-thiol;CHEMBL2287697;SCHEMBL13984197;DTXSID60359440;MFCD01064446;STK519326;AKOS000268948;CS-0222298;EN300-110787;A927691;AG-690/12885164;Z57317529;4-amino-2,4-dihydro-5-(3-methylphenyl)-3h-1,2,4-triazole-3-thione

Chemical Property of 4-amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• PSA: 95.53000
• LogP: 1.83720
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 206.06261751
• Heavy Atom Count: 14
• Complexity: 276

Purity/Quality:

97% ^*data from raw suppliers

4-Amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C2=NNC(=S)N2N

Technology Process of 4-amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

There total 13 articles about 4-amino-5-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol 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: 81.0%

C9H9N2OS2(1-)*K(1+) (85103-40-8) → 4-amino-3-mercapto-5-(3-methylphenyl)-1,2,4-triazole (105576-60-1)

Guidance literature:

With hydrazine hydrate; In water; for 1h; Reflux;

Reference yield: 69.0%

carbon disulfide (75-15-0,12122-00-8) + 3-methylbenzoyl hydrazine (13050-47-0) → 4-amino-2,4-dihydro-5-(3-methylphenyl)-3H-1,2,4-triazole-3-thione (105576-60-1)

Guidance literature:

carbon disulfide; 3-methylbenzoyl hydrazine; With potassium hydroxide; In methanol; at 20 ℃;

With hydrazine hydrate; In water; Reflux;

With hydrogenchloride; In water;

DOI:10.1007/s00706-010-0276-6

Reference yield: 69.0%

2-mercapto-5-(3-methylphenyl)-1,3,4-oxadiazole (66147-19-1) → 4-amino-3-mercapto-5-(3-methylphenyl)-1,2,4-triazole (105576-60-1)

Guidance literature:

With hydrazine hydrate; for 4h; Heating;

upstream raw materials:

carbon disulfide

3-methylbenzoyl hydrazine

C₉H₉N₂OS₂^(1-)*K⁽¹⁺⁾

2-mercapto-5-(3-methylphenyl)-1,3,4-oxadiazole

Downstream raw materials:

3-m-Tolyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione

3-m-Tolyl-4H-11-thia-1,2,3a,4,5,10-hexaaza-cyclopenta[b]anthracene

6-(2-oxochromen-3-yl)-3-(3-methylphenyl)-7H[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6,7-Diphenyl-3-m-tolyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine