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

Base Information

• Chemical Name: 5-Phenyl-1H-1,2,4-triazole-3-thiol
• CAS No.: 3414-94-6
• Molecular Formula: C8H7N3S
• Molecular Weight: 177.23
• Hs Code.: 2933990090
• European Community (EC) Number: 626-000-6
• NSC Number: 11565
• UNII: V3LV9TS8XD
• DSSTox Substance ID: DTXSID80187742
• Nikkaji Number: J49.187J
• Pharos Ligand ID: RARHTWX8WQXZ
• ChEMBL ID: CHEMBL85091
• Mol file: 3414-94-6.mol

Synonyms:3414-94-6;5-Phenyl-1H-1,2,4-triazole-3-thiol;5-phenyl-4H-1,2,4-triazole-3-thiol;3-phenyl-1H-1,2,4-triazole-5-thiol;5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione;5-Phenyl-s-triazole-3-thiol;1H-1,2,4-TRIAZOLE-3-THIOL, 5-PHENYL-;3-Phenyl-1,2,4-triazole-5-thiol;NSC 11565;V3LV9TS8XD;1,4-Dihydro-5-phenyl-3H-1,2,4-triazole-3-thione;CHEMBL85091;3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-phenyl-;2-Fenil-5-mercapto-1,3,4-triazolo [Italian];NSC-11565;2-Fenil-5-mercapto-1,3,4-triazolo;3-Mercapto-5-phenyl-1,2,4-triazole;3H-1,2,4-Triazole-3-thione, 1,4-dihydro-5-phenyl-;5-Phenyl-2H-1,2,4-triazole-3-thiol;5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide;delta2-1,2,4-Triazoline-5-thione, 3-phenyl-;.DELTA.2-1,2,4-Triazoline-5-thione, 3-phenyl-;NSC11565;MFCD00051814;Maybridge1_006115;UNII-V3LV9TS8XD;SCHEMBL143807;5-mercapto-3-phenyl-s-triazole;HMS558N21;DTXSID80187742;HMS1584C12;BDBM50569304;STK041409;5-mercapto-3-phenyl-1,2,4-triazole;AKOS000267109;AKOS000271326;AKOS002665280;AKOS015934956;FS-1305;MB00459;MS-2946;3-PHENYL-5-MERCAPTO-S-TRIAZOLE;S-TRIAZOLE-3-THIOL, 5-PHENYL-;1H-1,4-Triazole-3-thiol, 5-phenyl-;5-phenyl-1h-[1,2,4]triazole-3-thiol;5-phenyl-4h-[1,2,4]triazole-3-thiol;RF 00489;1H-1,2,4-triazole-5-thiol, 3-phenyl-;5-PHENYL-1,2,4-TRIAZOLE-3-THIOL;LS-156139;A6049;CS-0309170;FT-0616324;EN300-16515;5-Phenyl-1H-1,2,4-triazole-3-thiol, 95%;I11530;.DELTA.2-1,4-Triazoline-5-thione, 3-phenyl-;3-phenyl-1,4-dihydro-1,2,4-triazole-5-thione;3-phenyl4,5-dihydro-1,2,4-triazole-5-thione;3-Phenyl-1,2,4-triazole-5-thiol hydrate, 98%;A822100;AF-615/00099044;SR-01000518134;5-phenyl-1,2-dihydro-3H-1,2,4-triazole-3-thione;J-019468;SR-01000518134-1;3H-1,4-Triazole-3-thione, 1,2-dihydro-5-phenyl-;F1727-0312;1,2-DIHYDRO-5-PHENYL-3H-1,2,4-TRIAZOLE-3-THIONE

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

Chemical Property:

• Vapor Pressure: 0.00796mmHg at 25°C
• Melting Point: 254-255 °C
• Refractive Index: 1.731
• Boiling Point: 267.8 °C at 760 mmHg
• Flash Point: 115.8 °C
• PSA: 80.37000
• Density: 1.39 g/cm³
• LogP: 1.76040
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 177.03606841
• Heavy Atom Count: 12
• Complexity: 218

Purity/Quality:

90.0%Min ^*data from raw suppliers

5-Phenyl-1H-1,2,4-triazole-3-thiol 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NC(=S)NN2

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

There total 64 articles about 5-Phenyl-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: 96.0%

ammonium thiocyanate (1147550-11-5) + benzoyl chloride (98-88-4) → 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione (3414-94-6)

Guidance literature:

ammonium thiocyanate; benzoyl chloride; In neat (no solvent); at 20 ℃; Milling; Green chemistry;

With hydrazine hydrate; In neat (no solvent); at 20 ℃; for 0.0258333h; Milling; Green chemistry;

DOI:10.1002/jhet.4063

Reference yield: 93.0%

benzoyl thiosemicarbazide (5351-66-6) → 5-phenyl-4H-1,2,4-triazol-3-thiol (3414-94-6)

Guidance literature:

With sodium hydroxide; In water; Reflux;

DOI:10.1016/j.bioorg.2019.01.005

Reference yield: 90.0%

4-benzyl-3-phenyl-5-(phenylsulfanyl)-4H-1,2,4-triazole → 5-phenyl-4H-1,2,4-triazol-3-thiol (3414-94-6)

Guidance literature:

With aluminum (III) chloride; In toluene; at 60 ℃; for 4h;

DOI:10.1016/j.tetlet.2013.06.067

upstream raw materials:

benzoyl thiosemicarbazide

4-benzoyl-1-carbamoyl thiosemicarbazide

N-(2-acetylhydrazine-1-carbonothioyl)benzamide

4-acetyl-1-benzoyl thiosemicarbazide

Downstream raw materials:

3-(methylthio)-5-phenyl-1H-1,2,4-triazole

3-phenyl-1,2,4-triazole

2-phenyl-5-methylthiazolo-<3,2-b>-s-triazole

2-Benzo[1,3]dioxol-5-yl-5-[1-phenyl-meth-(E)-ylidene]-thiazolo[3,2-b][1,2,4]triazol-6-one

Refernces

• 1、 Zhou, Wenjuan,Xu, Chenhao,Dong, Guanjun,Qiao, Hui,Yang, Jing,Liu, Hongmin,Ding, Lina,Sun, Kai,Zhao, Wen. "Development of phenyltriazole thiol-based derivatives as highly potent inhibitors of DCN1-UBC12 interaction". . . Retrieved 2021/03/24.
• 2、 Xiao, Shengnan,Wang, Xude,Xu, Lei,Li, Tao,Cao, Jiaqing,Zhao, Yuqing. "Novel panaxadiol triazole derivatives induce apoptosis in HepG-2 cells through the mitochondrial pathway". . . Retrieved 2020/07/23.