4-allyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-allyl-5-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 23714-53-6
• Molecular Formula: C11H11 N3 S
• Molecular Weight: 217.294
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID60971126
• ChEMBL ID: CHEMBL1329421
• Mol file: 23714-53-6.mol

Synonyms:4-allyl-5-phenyl-4H-1,2,4-triazole-3-thiol;23714-53-6;4-Allyl-5-phenyl-4H-[1,2,4]triazole-3-thiol;3-phenyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione;5-phenyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol;5575-41-7;4-allyl-5-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione;CBMicro_025239;ChemDiv3_001189;5-phenyl-4-prop-2-enyl-1,2,4-triazole-3-thiol;MLS000027438;3-phenyl-4-prop-2-enyl-1,2,4-triazoline-5-thione;CHEMBL1329421;SCHEMBL13401049;DTXSID60971126;HMS1476G01;HMS1693H22;HMS2346L15;BBL015212;CCG-12279;CCG-15892;MFCD00519064;STK137559;STK197957;5-phenyl-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;AKOS000100202;AKOS000273952;IDI1_020155;NCGC00018994-01;NCGC00018994-02;SMR000059237;VS-04854;BIM-0025188.P001;4-allyl-5-phenyl-1,2,4-triazole-3-thione;BB 0217279;CS-0307660;EU-0003116;EN300-04288;AB00089964-01;SR-01000000940;SR-01000415008;1,2,4-Triazol-5(4H)-thione, 4-allyl-3-phenyl-;SR-01000000940-2;SR-01000415008-1;SR-01000415008-2;4-allyl-3-phenyl-1H-1,2,4-triazole-5(4H)-thione;4-allyl-5-phenyl-4H-1,2,4-triazol-3-ylhydrosulfide;BRD-K71025923-001-01-8;BRD-K71025923-001-06-7;Z56862316;F0300-0188;4-Allyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;4-Allyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione #;2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione

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

Chemical Property:

• Vapor Pressure: 0.00095mmHg at 25°C
• Boiling Point: 303.1°C at 760 mmHg
• Flash Point: 137.1°C
• PSA: 69.51000
• Density: 1.2g/cm³
• LogP: 2.41980
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.06736854
• Heavy Atom Count: 15
• Complexity: 292

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCN1C(=NNC1=S)C2=CC=CC=C2

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

There total 11 articles about 4-allyl-5-phenyl-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: 83.0%

benzamidrazone (28819-30-9) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 4-allyl-5-phenyl-2,4-dihydro-1,2,4-triazole-3-thione (23714-53-6)

Guidance literature:

In ethanol; Heating;

Reference yield: 78.6%

N-allyl-2-benzoylhydrazinecarbothioamide (26029-04-9) → 4-allyl-5-phenyl-4H-[1,2,4]triazole-3-thiol (23714-53-6)

Guidance literature:

With sodium hydroxide; for 3h; Reflux;

DOI:10.1016/j.ejmech.2018.03.073

Reference yield:

N-allyl-2-benzoylhydrazinecarbothioamide (26029-04-9) → 4-allyl-5-phenyl-2,4-dihydro-1,2,4-triazole-3-thione (23714-53-6)

Guidance literature:

With sodium hydroxide; for 2h; Heating;

DOI:10.1080/104265090517280

upstream raw materials:

N-allyl-2-benzoylhydrazinecarbothioamide

benzoic acid

benzoic acid ethyl ester

benzoic acid hydrazide

Downstream raw materials:

2-(4-allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenylethanone