3,5-Diphenyl-4H-1,2,4-triazole

Base Information

• Chemical Name: 3,5-Diphenyl-4H-1,2,4-triazole
• CAS No.: 2039-06-7
• Molecular Formula: C14H11N3
• Molecular Weight: 221.261
• DSSTox Substance ID: DTXSID70174323
• Nikkaji Number: J39.084D
• Wikidata: Q83044400
• ChEMBL ID: CHEMBL280106
• Mol file: 2039-06-7.mol

Synonyms:3,5-Diphenyl-4H-1,2,4-triazole;2039-06-7;3,5-Diphenyl-1H-1,2,4-triazole;3,5-Diphenyl-s-triazole;1H-1,2,4-TRIAZOLE, 3,5-DIPHENYL-;3,5-Diphenyl-1,2,4-triazole;s-Triazole, 3,5-diphenyl-;CHEMBL280106;1H-1,2,4-Triazole,3,5-diphenyl;YSWG247;SCHEMBL384952;KPKQWXGFEKRQQA-UHFFFAOYSA-;3,5-DPT;DTXSID70174323;CAA03906;BDBM50518739;STK326454;1H-3,5-Diphenyl-1,2,4-triazole;3,5-diphenyl-4H-[1,2,4]triazole;AKOS002732988;AKOS003646246;3,5-Diphenyl-4H-1,2,4-triazole #;AS-75894;LS-155968;CS-0156377;D94929;EN300-107143;Z1695709418

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

Chemical Property:

• Vapor Pressure: 6.1E-08mmHg at 25°C
• Melting Point: 192°C
• Refractive Index: 1.5770 (estimate)
• Boiling Point: 440°Cat760mmHg
• PKA: 9.46±0.40(Predicted)
• Flash Point: 206.8°C
• PSA: 41.57000
• Density: 1.197g/cm³
• LogP: 3.13870
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 221.095297364
• Heavy Atom Count: 17
• Complexity: 232

Purity/Quality:

98% ^*data from raw suppliers

3,5-DIPHENYL-1H-1,2,4-TRIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NC(=NN2)C3=CC=CC=C3

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

There total 136 articles about 3,5-Diphenyl-4H-1,2,4-triazole 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: 98.0%

N'-benzoylbenzohydrazide (787-84-8) → 3,5-diphenyl-4H-[1,2,4]triazole (2039-06-7)

Guidance literature:

N'-benzoylbenzohydrazide; With ammonium chloride; In neat (no solvent); at 20 ℃; for 0.5h; Green chemistry;

In neat (no solvent); at 180 ℃; for 4h; Reagent/catalyst; Autoclave; Green chemistry;

DOI:10.1016/j.molstruc.2018.12.095

Reference yield: 89.0%

benzimidamide hydrochloride + benzonitrile (100-47-0) → 3,5-diphenyl-1,2,4-triazole (2039-06-7)

Guidance literature:

With copper(II) acetate monohydrate; sodium carbonate; In toluene; at 110 ℃; for 24h;

Reference yield: 86.0%

benzamidine monohydrochloride (1670-14-0) + benzoic acid hydrazide (613-94-5) → 3,5-diphenyl-1,2,4-triazole (2039-06-7)

Guidance literature:

With potassium carbonate; In water; at 60 ℃; for 48h; Temperature; Green chemistry;

DOI:10.1007/s10593-020-02684-7

upstream raw materials:

1,2-bis[chloro(phenyl)methylidene]hydrazone

benzoic acid ethyl ester

N-benzoylbenzamide

semicarbazide hydrochloride

Downstream raw materials:

3,5-diphenyl-1-methyl-1H-1,2,4-triazole

1-ethyl-3,5-diphenyl-1H-1,2,4-triazole

1-benzyl-3,5-diphenyl-1H-1,2,4-triazole

Refernces

• 1、 Wang, Jun-Ke,Zong, Ying-Xiao,Yue, Guo-Ren. "PEG-supported synthesis of 3,5-disubstituted 1,2,4-triazoles". . p. 1135 - 1136. Retrieved 2005.
• 2、 Wang, Xi-Cun,Wang, Jun-Ke,Wu, Dong-Qing,Zong, Ying-Xiao. "Liquid-phase traceless synthesis of 3,5-disubstituted 1,2,4-triazoles". . p. 2595 - 2598. Retrieved 2005.
• 3、 He, Ru-Ru,Li, Li,Ma, Jian-Ping,Su, Ji-Hu,Zhang, Xiang,Zhao, Ming-Gang,Zheng, Wenjun. "1,2,4-Triazolato paddlewheel dibismuth complexes with very short Bi(ii)-Bi(ii) bonds: Bismuth(iii) oxidation of 1,2,4-triazolato anions into neutral: N -1,2,4-triazolyl radicals". . p. 15190 - 15194. Retrieved 2020.
• 4、 Beifuss, Uwe,Bharatam, Prasad V.,Chourasiya, Sumit S.,Kathuria, Deepika,Sahoo, Subash C.,Wani, Aabid A.. "Iodine Catalyzed Oxidative Coupling of Diaminoazines and Amines for the Synthesis of 3,5-Disubstituted-1,2,4-Triazoles". . p. 7659 - 7671. Retrieved 2021/06/25.
• 5、 -. "Method for preparing 1,3,5-trisubstituted-1,2,4-triazole derivative in one step". Paragraph 0026; 0096-0100; 0296-0300. . Retrieved 2020/08/12.