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

Base Information

• Chemical Name: 4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 13229-02-2
• Molecular Formula: C8H7 Cl N4 S
• Molecular Weight: 226.689
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90927616
• Nikkaji Number: J687.693E
• Wikidata: Q82902244
• ChEMBL ID: CHEMBL2285694
• Mol file: 13229-02-2.mol

Synonyms:13229-02-2;4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol;C8H7ClN4S;4-amino-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione;4-AMINO-3-MERCAPTO-5-(2-CHLOROPHENYL)-[1,2,4-]TRIAZOLE;3H-1,2,4-Triazole-3-thione, 4-amino-5-(2-chlorophenyl)-2,4-dihydro-;4-Amino-5-(2-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;2,4-Triazole-3-thiol, 4-amino-5-(o-chlorophenyl)-;4-amino-5-(2-chlorophenyl)-1,2,4-triazole-3-thiol;SCHEMBL4345607;CHEMBL2285694;SCHEMBL13984002;DTXSID90927616;MFCD01940464;STK408288;AKOS000116236;AKOS024299534;CS-0219252;EN300-03520;AE-641/01975029;Z55981938;4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl hydrosulfide

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

Chemical Property:

• Vapor Pressure: 6.38E-05mmHg at 25°C
• Boiling Point: 344.9°Cat760mmHg
• Flash Point: 162.4°C
• PSA: 95.53000
• Density: 1.62g/cm³
• LogP: 2.18220
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 226.0079951
• Heavy Atom Count: 14
• Complexity: 281

Purity/Quality:

98%min ^*data from raw suppliers

4-amino-5-(2-chlorophenyl)-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: C1=CC=C(C(=C1)C2=NNC(=S)N2N)Cl

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

There total 18 articles about 4-amino-5-(2-chlorophenyl)-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: 77.0%

carbon disulfide (75-15-0,12122-00-8) + 2-chlorobenzoylhydrazide (5814-05-1) → 4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol (13229-02-2)

Guidance literature:

carbon disulfide; 2-chlorobenzoylhydrazide; With potassium hydroxide; In ethanol; at 20 ℃; for 12h;

With hydrazine hydrate; In water; for 6h; Reflux;

With hydrogenchloride; In water; Cooling;

DOI:10.1021/jm801399r

Reference yield: 73.0%

C8H6ClN2OS2(1-)*K(1+) (68468-96-2) → 4-amino-5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol (13229-02-2)

Guidance literature:

With hydrazine hydrate; for 0.133333h; microwave irradiation;

Reference yield: 71.0%

carbon disulfide (75-15-0,12122-00-8) + C8H6ClN2OS2(1-)*K(1+) (68468-96-2) → 4-amino-5-(2-chlorophenyl)-2,4-dihydro-3H[1,2,4]triazole-3-thione (13229-02-2)

Guidance literature:

With hydrazine hydrate; In water; Reflux;

DOI:10.5012/bkcs.2012.33.12.3943

upstream raw materials:

C₈H₆ClN₂OS₂^(1-)*K⁽¹⁺⁾

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

carbon disulfide

2-chlorobenzoylhydrazide

Downstream raw materials:

1,8-bis[(3-o-chlorophenyl)-s-triazolo[3,4-b]-[1,3,4]thiadiazole-6-yl]octane

4-((aminomethylene)-2'-(4''-chlorophenyl)-5'-methoxyindol-3'yl)-3-(2-chlorophenyl)-5-mercapto-1,2,4 triazole

3-(2-chlorophenyl)-6-(4-methoxy-3-(tetrahydrofuran-3-yloxy)phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(R)-3-(2-chlorophenyl)-6-(4-methoxy-3-(tetrahydrofuran-3-yloxy)phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine