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

Base Information

• Chemical Name: 4-amino-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 80809-38-7
• Molecular Formula: C6H6 N4 O S
• Molecular Weight: 182.206
• Hs Code.: 2934999090
• European Community (EC) Number: 861-541-3
• DSSTox Substance ID: DTXSID20349761
• Nikkaji Number: J2.234.116B
• Wikidata: Q27183855
• ChEMBL ID: CHEMBL1548655
• Mol file: 80809-38-7.mol

Synonyms:4-amino-3-(2-furyl)-5-mercapto-1,2,4-triazole

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

Chemical Property:

• Vapor Pressure: 0.00254mmHg at 25°C
• Boiling Point: 287.1°C at 760 mmHg
• Flash Point: 127.4°C
• PSA: 108.67000
• Density: 1.74g/cm³
• LogP: 1.12180
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 182.02623200
• Heavy Atom Count: 12
• Complexity: 242

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Amino-5-(2-furyl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=COC(=C1)C2=NNC(=S)N2N

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

There total 9 articles about 4-amino-5-(furan-2-yl)-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: 81.0%

5-(furan-2-yl)-1,3,4-oxadiazole-2-thiol (13239-11-7) → 4-amino-3-(2-furyl)-5-mercapto[4H]-1,2,4-triazole (80809-38-7)

Guidance literature:

With hydrazine hydrate; In ethanol; Reflux;

Reference yield: 70.0%

2-furanoic acid (88-14-2) + Thiocarbohydrazide (2231-57-4) → 4-amino-3-(2-furyl)-5-mercapto[4H]-1,2,4-triazole (80809-38-7)

Guidance literature:

Heating;

DOI:10.1080/10426500802470769

Reference yield: 45.0%

potassium N'-(furan-2-carbonyl)-hydrazinecarbodithioate (91468-61-0) → 4-amino-3-(2-furyl)-5-mercapto[4H]-1,2,4-triazole (80809-38-7)

Guidance literature:

With hydrazine; In water; for 0.5h; Heating;

upstream raw materials:

potassium N'-(furan-2-carbonyl)-hydrazinecarbodithioate

C₆H₅N₂O₂S₂^(1-)*K⁽¹⁺⁾

carbon disulfide

2-furoic acid hydrazide

Downstream raw materials:

3,6-di(2-furanyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole

3-(2-furanyl)-6-phenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole

C₁₅H₁₄N₄O₃S

4-[imino-(5-nitro-2-thienyl)]-3-mercapto-5-(2-furoyl)-4H-1,2,4-triazole

Refernces

• 1、 Ribeiro, Carlos J.A.,Kankanala, Jayakanth,Shi, Ke,Kurahashi, Kayo,Kiselev, Evgeny,Ravji, Azhar,Pommier, Yves,Aihara, Hideki,Wang, Zhengqiang. "New fluorescence-based high-throughput screening assay for small molecule inhibitors of tyrosyl-DNA phosphodiesterase 2 (TDP2)". . p. 67 - 79. Retrieved 2018/04/02.
• 2、 Khan, Imtiaz,Panini, Piyush,Khan, Salah Ud-Din,Rana, Usman Ali,Andleeb, Hina,Chopra, Deepak,Hameed, Shahid,Simpson, Jim. "Exploiting the Role of Molecular Electrostatic Potential, Deformation Density, Topology, and Energetics in the Characterization of S?N and Cl?N Supramolecular Motifs in Crystalline Triazolothiadiazoles". . p. 1371 - 1386. Retrieved 2016/03/12.