1H-tetrazole-5-thiol

Base Information

• Chemical Name: 1H-tetrazole-5-thiol
• CAS No.: 18686-81-2
• Molecular Formula: CH2N4S
• Molecular Weight: 102.12
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50885066
• Nikkaji Number: J260.992D
• Mol file: 18686-81-2.mol

Synonyms:1H-tetrazole-5-thiol;thiotetrazole;18686-81-2;tetrazole thiol;tetrazole-5-thiol;5-mercaptotetrazole;tetrazoline-5-thione;tetrazolium-5-thiolate;2-tetrazoline-5-thione;5-mercapto-1H-tetrazole;SCHEMBL278437;SCHEMBL15967756;C-H2-N4-S;DTXSID50885066;5-Mercapto-1,2,3,4-tetrazole;JAAIPIWKKXCNOC-UHFFFAOYSA-N;STL305044;AKOS005170719;1H-1,2,3,4-TETRAZOLE-5-THIOL;EN300-1816141

Chemical Property of 1H-tetrazole-5-thiol

Chemical Property:

• Vapor Pressure: 28.99mmHg at 25°C
• Refractive Index: 2.041
• Boiling Point: 105.866 °C at 760 mmHg
• Flash Point: 17.828 °C
• PSA: 88.24000
• Density: 2.172 g/cm³
• LogP: -1.22480
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 102.00001725
• Heavy Atom Count: 6
• Complexity: 95.7

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=S)NNN=N1
• Uses: 2H-Tetrazole-5-thiol is an intermediate for the synthesis of (6R-trans)-7-Amino-8-oxo-3-[(1H-tetrazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid (A618830), which is an impurity of Cefoperazone (C242900). Cefoperazone impurity D.

Technology Process of 1H-tetrazole-5-thiol

There total 4 articles about 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: 93.0%

1-(4-methoxybenzyl)-5-mercaptotetrazole → 1H-tetrazole-5-thiol (18686-81-2)

Guidance literature:

With methoxybenzene; trifluoroacetic acid; at 100 ℃; for 2h; Microwave irradiation;

DOI:10.1021/jm201118h

Reference yield: 88.2%

C9H10N4OS → 1H-tetrazole-5-thiol (18686-81-2)

Guidance literature:

With methoxybenzene; trifluoroacetic acid; at 100 ℃; for 2h; Microwave irradiation;

Reference yield:

→ 1H-tetrazole-5-thiol (18686-81-2)

Guidance literature:

upstream raw materials:

5-methylsulfanyl-1H-tetrazole

Downstream raw materials:

1H-tetrazole

5-(3,7-dimethyl-octa-2,6-dienylsulfanyl)-1H-tetrazole

C₂₃H₁₅N₅O₃S₂

N-(3-(1H-tetrazol-5-ylthio)-4-hydroxynaphthalen-1-yl)biphenyl-4-sulfonamide