5-Anilino-1,2,3,4-thiatriazole

Base Information

• Chemical Name: 5-Anilino-1,2,3,4-thiatriazole
• CAS No.: 13078-30-3
• Molecular Formula: C7H6 N4 S
• Molecular Weight: 178.217
• Hs Code.: 2933990090
• European Community (EC) Number: 683-014-5
• NSC Number: 44915
• UNII: 9KA7V67JKL
• DSSTox Substance ID: DTXSID00156738
• Nikkaji Number: J124.141I
• Wikidata: Q83024866
• Mol file: 13078-30-3.mol

Synonyms:5-Anilino-1,2,3,4-thiatriazole;13078-30-3;N-Phenyl-1,2,3,4-thiatriazol-5-amine;N-phenylthiatriazol-5-amine;5-(Phenylamino)thiatriazole;1,2,3,4-Thiatriazol-5-amine, N-phenyl-;1,2,3,4-Thiatriazole, 5-anilino-;5-(Phenylamino)-1,2,3,4-thiatriazole;NSC 44915;9KA7V67JKL;NSC-44915;NSC44915;5-phenylaminothiatriazole;UNII-9KA7V67JKL;BIDD:GT0327;SCHEMBL3367143;5-Anilino-1,3,4-thiatriazole;DTXSID00156738;1,3,4-Thiatriazole, 5-anilino-;STR04773;STK983802;5-(Phenylamino)-1,3,4-thiatriazole;5-Phenylamino-1,2,3,4-thiatriazole;AKOS000347254;AKOS003618085;1,3,4-Thiatriazol-5-amine, N-phenyl-;LS-150428;N-Phenyl-1,2,3,4-thiatriazol-5-amine #;CS-0237334;FT-0694383;EN300-18247;N-phenyl-N-(1,2,3,4-thiatriazol-5-yl)amine;AQ-344/13518277

Chemical Property of 5-Anilino-1,2,3,4-thiatriazole

Chemical Property:

• Vapor Pressure: 0.00118mmHg at 25°C
• Boiling Point: 299.6°Cat760mmHg
• Flash Point: 135°C
• PSA: 78.94000
• Density: 1.429g/cm³
• LogP: 1.74970
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 178.03131738
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

97% ^*data from raw suppliers

5-Anilino-1,2,3,4-thiatriazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC2=NN=NS2

Technology Process of 5-Anilino-1,2,3,4-thiatriazole

There total 7 articles about 5-Anilino-1,2,3,4-thiatriazole 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: 99.0%

phenyl isothiocyanate (103-72-0) → 5-anilino-1,2,3,4-thiatriazole (13078-30-3)

Guidance literature:

With hydrogenchloride; sodium azide; In tetrahydrofuran; at 20 ℃; for 16h;

DOI:10.5012/bkcs.2012.33.7.2385

Reference yield: 89.0%

4-Phenyl-3-thiosemicarbazide (5351-69-9) → 5-anilino-1,2,3,4-thiatriazole (13078-30-3)

Guidance literature:

With hydrogenchloride; sodium nitrate; In water; at 10 - 15 ℃; for 0.666667h;

Reference yield:

ammonium N-phenyldithiocarbamate (1074-52-8) → 5-anilino-1,2,3,4-thiatriazole (13078-30-3)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrazine hydrate, sodium chloroacetate / aq. ethanol

2: 89 percent / sodium nitrate, hydrochloric acid / H₂O / 0.67 h / 10 - 15 °C

With hydrogenchloride; sodium nitrate; sodium monochloroacetic acid; hydrazine hydrate; In ethanol; water;

upstream raw materials:

phenyl isothiocyanate

4-Phenyl-3-thiosemicarbazide

5-chloro-1,2,3,4-thiatriazole

aniline

Downstream raw materials:

5-<(ethoxycarbonyl)imino>-4-phenyl-3-thioxo-1,2,4-thiadiazolidene-2-carboxylic acid ethyl ester

(1,1-dioxo-2-phenyl-1λ⁶-[1,4,2]dithiazolidin-3-ylidene)-methyl-amine

(2-methyl-1,1-dioxo-1λ⁶-[1,4,2]dithiazolidin-3-ylidene)-phenyl-amine

4-methyl-2-phenyl-5-phenylimino-[1,2,4]thiadiazolidin-3-one

Refernces

• 1、 -. "Aromatic amine substituted - 1, 2, 3, 4 - thiadiazole and triazole derivatives, their preparation and use". Paragraph 0074; 0075; 0076; 0078; 0079; 0080; 0081. . Retrieved 2017/07/23.
• 2、 Sangal, S. K.,Kumar, Ashok. "Synthesis of some New Antifungal Tetrazolyl Sulphides". . p. 351 - 353. Retrieved 2007/10/02.