5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

Base Information

• Chemical Name: 5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
• CAS No.: 247571-59-1
• Molecular Formula: C12H10N4S
• Molecular Weight: 242.304
• DSSTox Substance ID: DTXSID401333672
• ChEMBL ID: CHEMBL1566335
• Mol file: 247571-59-1.mol

Synonyms:247571-59-1;5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol;5-Allyl-3-mercaptoindolo[2,3-e]-1,2,4-triazine;5-prop-2-enyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione;5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indole-3-thiol;9-Allyl-9H-1,3,4,9-tetraaza-fluorene-2-thiol;ChemDiv1_025414;Oprea1_347051;MLS001203620;CHEMBL1566335;HMS659D04;DOVCOZLCUCPOIE-UHFFFAOYSA-N;DTXSID401333672;HMS2825D20;MFCD00784978;STK125409;AKOS000301420;LS-06114;SMR000516245;SR-01000519762;1,2,4-Triazino[5,6-b]indole-3-thiol, 5-allyl-;SR-01000519762-1;5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol #;5-allyl-4,5-dihydro-3H-[1,2,4]triazino[5,6-b]indole-3-thione

Chemical Property of 5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 242.06261751
• Heavy Atom Count: 17
• Complexity: 426

Purity/Quality:

98%min ^*data from raw suppliers

5-Allyl-3-mercaptoindolo[2,3-e]-1,2,4-triazine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: C=CCN1C2=CC=CC=C2C3=NNC(=S)N=C31

Technology Process of 5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol

There total 2 articles about 5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-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:

indole-2,3-dione (91-56-5,1186480-61-4,84788-92-1) → 5-allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol (247571-59-1)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 20 °C

2: potassium carbonate / water / Reflux

With potassium carbonate; In water; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2013.11.018

Reference yield:

1-allyl-1H-indole-2,3-dione (830-74-0) + thiosemicarbazide (79-19-6) → 5-allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol (247571-59-1)

Guidance literature:

With potassium carbonate; In water; Reflux;

DOI:10.1016/j.bmcl.2013.11.018

Reference yield: 73.0%

5-allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol (247571-59-1) + 4-nitro-3-phenylfuroxan (49558-03-4) → 5-allyl-3-[(5-oxido-4-phenyl-1,2,5-oxadiazol-3-yl)sulfanyl]-5H-[1,2,4]triazino[5,6-b]indole

Guidance literature:

5-allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol; With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 20 ℃;

4-nitro-3-phenylfuroxan; In acetonitrile; at 20 ℃; for 8h;

DOI:10.1007/s10593-015-1678-5

upstream raw materials:

1-allyl-1H-indole-2,3-dione

thiosemicarbazide

indole-2,3-dione