4,5-Dimethyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4,5-Dimethyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 38942-50-6
• Molecular Formula: C4H7 N3 S
• Molecular Weight: 129.186
• Hs Code.: 2933990090
• European Community (EC) Number: 254-202-0
• NSC Number: 520788
• UNII: A87ZS87LEU
• DSSTox Substance ID: DTXSID40192236
• Nikkaji Number: J285.605K
• Mol file: 38942-50-6.mol

Synonyms:38942-50-6;4,5-Dimethyl-4H-1,2,4-triazole-3-thiol;3,4-dimethyl-1h-1,2,4-triazole-5(4h)-thione;3,4-dimethyl-1H-1,2,4-triazole-5-thione;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4,5-dimethyl-;EINECS 254-202-0;3,4-Dimethyl-1,2,4-triazole-5-thiol;2,4-Dihydro-4,5-dimethyl-3H-1,2,4-triazole-3-thione;dimethyl-4H-1,2,4-triazole-3-thiol;NSC-520788;4,5-Dimethyl-4h-(1,2,4)triazole-3-thiol;4,5-DIMETHYL-4H-(1,2,4)TRIOZOLE-3-THIOL;4,5-dimethyl-4h-[1,2,4]triazole-3-thiol;4,5-dimethyl-1,2,4-triazole-3-thiol;NSC520788;A87ZS87LEU;4-Methyl-5-methyl-4H-[1,2,4]triazole-3-thiol;SCHEMBL390752;DTXSID40192236;MFCD00598239;STK231194;AKOS000283272;AKOS030524039;NSC 520788;DS-12347;3,4-dimethyl-5-mercapto-1,2,4-triazole;4,5-Dimethyl-3-mercapto-1,2,4-triazole;5-Mercapto-3,4-dimethyl-1,2,4-triazole;LS-156197;3,4-Dimethyl-4H-1,2,4-triazole-5-thiol;CS-0061407;FT-0649702;EN300-08303;4,5-Dimethyl-4H-1,2,4-triazole-3-thiol #;4H-1,2,4-Triazole-3-thiol, 4,5-dimethyl-;W17011;d2-1,2,4-Triazoline-5-thione, 3,4-dimethyl-;A919002;AO-365/40249492;Delta2-1,2,4-Triazoline-5-thione, 3,4-dimethyl-;Z56943709;4,5-dimethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;F2124-0735

Chemical Property of 4,5-Dimethyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 3.84mmHg at 25°C
• Melting Point: 210 °C(Solv: ethanol (64-17-5))
• Boiling Point: 150.5 °C at 760 mmHg
• PKA: 9.80±0.20(Predicted)
• Flash Point: 44.8 °C
• PSA: 65.70000
• Density: 1.35 g/cm³
• LogP: 0.78610
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Stench
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 129.03606841
• Heavy Atom Count: 8
• Complexity: 151

Purity/Quality:

98%min ^*data from raw suppliers

4,5-Dimethyl-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NNC(=S)N1C

Technology Process of 4,5-Dimethyl-4H-1,2,4-triazole-3-thiol

There total 7 articles about 4,5-Dimethyl-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: 93.0%

2-acetyl-N-methylhydrazinecarbothioamide (31119-24-1) → 1,2-dimethyl-5-mercapto-1,3,4-triazole (38942-50-6)

Guidance literature:

With sodium hydroxide; for 0.5h; Heating;

Reference yield: 38.9%

acetic acid hydrazide (1068-57-1) + methyl thioisocyanate (556-61-6) → 1,2-dimethyl-5-mercapto-1,3,4-triazole (38942-50-6)

Guidance literature:

acetic acid hydrazide; methyl thioisocyanate; In ethanol; for 6h; Heating / reflux;

With sodium hydroxide; In ethanol; water; for 1h; Heating / reflux;

Reference yield:

acetic acid (64-19-7,77671-22-8) + 4-methylthiosemicarbazide (6610-29-3) → 1,2-dimethyl-5-mercapto-1,3,4-triazole (38942-50-6)

Guidance literature:

acetic acid; With 1,1'-carbonyldiimidazole; In DMF (N,N-dimethyl-formamide); at 22 - 26 ℃; for 0.666667h;

4-methylthiosemicarbazide; With pyridine; In DMF (N,N-dimethyl-formamide); at 20 - 100 ℃; for 18h;

upstream raw materials:

2-acetyl-N-methylhydrazinecarbothioamide

ethanol

sodium ethanolate

acetic acid hydrazide

Downstream raw materials:

3,4-dimethyl-4H-1,2,4-triazole

(4,5-dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid

Refernces

• 1、 -. "METHODS OF USING DIHYDROPYRIDOPHTHALAZINONE INHIBITORS OF POLY (ADP-RIBOSE)POLYMERASE (PARP)". Page/Page column 155. . Retrieved 2011/11/01.
• 2、 -. "DIHYDROPYRIDOPHTHALAZINONE INHIBITORS OF POLY(ADP-RIBOSE)POLYMERASE (PARP)". Page/Page column 80-81. . Retrieved 2010/03/02.