1H-1,2,4-Triazole-3-thiol

Base Information

• Chemical Name: 1H-1,2,4-Triazole-3-thiol
• CAS No.: 3179-31-5
• Deprecated CAS: 17357-98-1,51099-88-8,7271-43-4,51099-88-8,7271-43-4
• Molecular Formula: C2H3N3S
• Molecular Weight: 101.132
• Hs Code.: 29339990
• European Community (EC) Number: 221-656-6
• NSC Number: 97089
• UNII: RUS62L885R
• DSSTox Substance ID: DTXSID0062894
• Nikkaji Number: J3.026.105D,J39.079H
• Wikidata: Q27288291
• ChEMBL ID: CHEMBL5183220
• Mol file: 3179-31-5.mol

Synonyms:1,2,4-triazolethione;mercaptotriazole

Chemical Property of 1H-1,2,4-Triazole-3-thiol

Chemical Property:

• Appearance/Colour: White to slightly yellow fine crystalline powder
• Vapor Pressure: 2.78mmHg at 25°C
• Melting Point: 221-224 °C(lit.)
• Refractive Index: 1.832
• Boiling Point: 132.6 °C at 760 mmHg
• PKA: 9.24±0.20(Predicted)
• Flash Point: 34 °C
• PSA: 80.37000
• Density: 1.73 g/cm³
• LogP: 0.09340
• Storage Temp.: Store below +30°C.
• Solubility.: H2O: soluble50g/L
• Water Solubility.: Soluble in hot water.
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 101.00476828
• Heavy Atom Count: 6
• Complexity: 97

Purity/Quality:

99% ^*data from raw suppliers

2,4-Dihydro-[1,2,4]triazole-3-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36-36/37/38
• Safety Statements: 26-33-39-7/8-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=NC(=S)NN1
• Uses: 1H-1,2,4-Triazole-3-thiol was used in a study to design a surface enhanced Raman scattering based probe for fast and accurate detection of DNA markers.

Technology Process of 1H-1,2,4-Triazole-3-thiol

There total 31 articles about 1H-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: 95.0%

1,2,4-Triazole (288-88-0) → 3-mercapto-1,2,4-triazole (3179-31-5)

Guidance literature:

With sulfur; In N,N-dimethyl-formamide; at 140 ℃; for 3.5h; Solvent; Temperature;

Reference yield: 65.0%

formic acid (64-18-6) + thiosemicarbazide (79-19-6) → 1H-[1,2,4]triazole-3-thiol (3179-31-5)

Guidance literature:

formic acid; thiosemicarbazide; In water; at 100 ℃; for 1h;

With potassium carbonate; In water; at 110 ℃; for 3h;

DOI:10.1002/jhet.3932

Reference yield: 57.0%

2-amino-5-mercapto-s-triazole (955942-82-2) → 1H-[1,2,4]triazole-3-thiol (3179-31-5)

Guidance literature:

H₁₄[NaP₅W₃₀O₁₁₀]; In acetic acid; for 24h; Heating;

DOI:10.1007/s00706-007-0715-1

upstream raw materials:

1,3,5-Triazine

thiosemicarbazide

[1,3,4]Thiadiazol-2-ylamin

methanol

Downstream raw materials:

1,2,4-Triazole

(Nitro-5 pyridyl-2) (triazolyl-3) thioaether

5-Nitro-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-pyridine

(3-nitro-2-pyridyl)-3-thio-1,2,4-triazole

Refernces

• 1、 Khan, Bushra,Naiyer, Abdullah,Athar, Fareeda,Ali, Shakir,Thakur, Sonu Chand. "Synthesis, characterization and anti-inflammatory activity evaluation of 1,2,4-triazole and its derivatives as a potential scaffold for the synthesis of drugs against prostaglandin-endoperoxide synthase". . p. 457 - 475. Retrieved 2020/01/22.
• 2、 Hao, Ge-Fei,Li, Yi-Tao,Lin, Jian,Xu, Jun-Xing,Yao, Wen-Qiang,Zhou, Si. "Design, Synthesis, and Structure-Activity Relationship of Economical Triazole Sulfonamide Aryl Derivatives with High Fungicidal Activity". . p. 6792 - 6801. Retrieved 2020/07/08.