1-Benzyl-1H-tetrazole-5-thiol

Base Information

• Chemical Name: 1-Benzyl-1H-tetrazole-5-thiol
• CAS No.: 33898-72-5
• Molecular Formula: C8H8N4S
• Molecular Weight: 192.244
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00358952
• Nikkaji Number: J273.647K
• Wikidata: Q82139895
• ChEMBL ID: CHEMBL349152
• Mol file: 33898-72-5.mol

Synonyms:1-Benzyl-1H-tetrazole-5-thiol;33898-72-5;1-benzyl-2H-tetrazole-5-thione;5H-Tetrazole-5-thione,1,2-dihydro-1-(phenylmethyl)-;CHEMBL349152;1-benzyl-1H-1,2,3,4-tetrazole-5-thiol;1H-tetrazole-5-thiol, 1-(phenylmethyl)-;Maybridge1_007152;1-Benzyl-tetrazol-5-thiol;1-benzyl-5-mercaptotetrazole;SCHEMBL1318724;HMS561N02;DTXSID00358952;BDBM50014981;MFCD00126071;AKOS000297356;AKOS000347322;AT34529;FS-2512;CS-0309004;EN300-15006;Z57478917;1-benzyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

Chemical Property of 1-Benzyl-1H-tetrazole-5-thiol

Chemical Property:

• Vapor Pressure: 0.00471mmHg at 25°C
• Refractive Index: 1.724
• Boiling Point: 276.8 °C at 760 mmHg
• Flash Point: 121.2 °C
• PSA: 82.40000
• Density: 1.39 g/cm³
• LogP: 1.01010
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.04696745
• Heavy Atom Count: 13
• Complexity: 222

Purity/Quality:

99% ^*data from raw suppliers

1-benzyl-1H-tetrazole-5-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)CN2C(=S)N=NN2

Technology Process of 1-Benzyl-1H-tetrazole-5-thiol

There total 8 articles about 1-Benzyl-1H-tetrazole-5-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: 85.0%

Benzyl isothiocyanate (622-78-6) → 1-benzyl-1H-tetrazole-5(4H)-thione (33898-72-5)

Guidance literature:

With pyridine; sodium azide; In water; at 20 ℃; for 2h;

DOI:10.5012/bkcs.2012.33.1.55

Reference yield: 65.0%

Benzyl isothiocyanate (622-78-6) → 1-benzyl-1H-tetrazole-5-thiol (33898-72-5)

Guidance literature:

With sodium azide; zinc(II) chloride; In acetonitrile; at 80 ℃; for 1h;

DOI:10.1134/S1070363217040119

Reference yield:

N-benzyl-1,2,3,4-thiatriazol-5-amine (13078-31-4) → 1-benzyl-1H-tetrazole-5-thiol (33898-72-5)

Guidance literature:

With sodium hydroxide; In water; for 0.5h; Heating;

upstream raw materials:

N-benzyl-1,2,3,4-thiatriazol-5-amine

methyl N-(benzyl)carbamodithioate

Benzyl isothiocyanate

4-benzylthiosemicarbazide

Downstream raw materials:

1-benzyl-5-[(3,5-dinitrobenzyl)sulfanyl]-1H-tetrazole

1-benzyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one

1-benzyl-5-[(3-bromopropyl)thio]-1H-tetrazole

5,5'-[1,3-propanediylbis(thio)]bis(1-benzyl-1H-tetrazole)

Refernces

• 1、 Mel'nikova,Myznikov,Dogadina,Svintsitskaya. "Reactions of dimethyl 2-chloroethynylphosphonate with 1-substituted 5-oxo-1H-1,2,3,4-tetrazoles". . p. 2160 - 2166. Retrieved 2015/02/02.
• 2、 Dhayanithi, Varadaraji,Syed, Suban Shafi,Kumaran, Kubaran,Sankar, Kasi Reguraman Jai,Ragavan, Ramaswamy Venkat,Goud, Palusa Sanath Kumar,Kumari, Nalilu Suchetha,Pati, Hari Narayan. "Synthesis of selected 5-thio-substituted tetrazole derivatives and evaluation of their antibacterial and antifungal activities". scheme or table. p. 165 - 175. Retrieved 2012/01/14.