4-amino-5-butyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-amino-5-butyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 31821-69-9
• Molecular Formula: C6H12N4S
• Molecular Weight: 172.25
• DSSTox Substance ID: DTXSID40364411
• Nikkaji Number: J1.832.848H
• Wikidata: Q82148367
• Mol file: 31821-69-9.mol

Synonyms:31821-69-9;4-amino-5-butyl-4H-1,2,4-triazole-3-thiol;4-Amino-5-butyl-4H-[1,2,4]triazole-3-thiol;4-amino-3-butyl-1H-1,2,4-triazole-5-thione;MFCD02252170;2-PROPYLNONANOICACID;SCHEMBL10012951;DTXSID40364411;3H-1,2,4-Triazole-3-thione, 4-amino-5-butyl-2,4-dihydro-;STK519362;AKOS000115773;AKOS028111753;4-amino-3-butyl-1,2,4-triazole-5-thione;CS-0219114;4-amino-3-butyl-5-mercapto-1,2,4-triazole;EN300-03099;Z56824370;4-Amino-5-butyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 4-amino-5-butyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.0234mmHg at 25°C
• Melting Point: 96-97 °C
• Boiling Point: 249.1°Cat760mmHg
• PKA: 9.22±0.20(Predicted)
• Flash Point: 104.4°C
• PSA: 95.53000
• Density: 1.37g/cm³
• LogP: 1.20440
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 172.07826757
• Heavy Atom Count: 11
• Complexity: 189

Purity/Quality:

98%min ^*data from raw suppliers

4-Amino-5-butyl-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: CCCCC1=NNC(=S)N1N

Technology Process of 4-amino-5-butyl-4H-1,2,4-triazole-3-thiol

There total 3 articles about 4-amino-5-butyl-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: 76.0%

Thiocarbohydrazide (2231-57-4) + valeric acid (109-52-4) → 4-amino-5-n-butyl-1,2,4-triazol-3(2H)-thione (31821-69-9)

Guidance literature:

for 4h; Heating;

DOI:10.1023/B:COHC.0000037320.27881.27

Reference yield: 23.0%

Thiocarbohydrazide (2231-57-4) + valeric acid (109-52-4) → 3-n-butyl-4-amino-5-mercapto-4H-s-triazole (31821-69-9)

Guidance literature:

for 6h; Reflux;

Reference yield:

→ 3-n-butyl-4-amino-5-mercapto-4H-s-triazole (31821-69-9)

Guidance literature:

DOI:10.1021/jm00286a016

upstream raw materials:

Thiocarbohydrazide

valeric acid

Downstream raw materials:

6-(p-chlorophenyl)-5,6-dihydro-3-n-butyl-s-triazolo[3,4-b][1,3,4]thiadiazole