4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 91092-12-5
• Molecular Formula: C₁₁H₁₀ClN₃S
• Molecular Weight: 251.739
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00354136
• Wikidata: Q82132119
• Mol file: 91092-12-5.mol

Synonyms:4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol;91092-12-5;3-(4-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione;5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol;DTXSID00354136;CCG-15978;MFCD01046338;STK084940;STK877635;AKOS000268572;AKOS000348137;LS-01251;BB 0217505;EN300-06953;AB00095391-01;SR-01000418053;SR-01000418053-1;Z56939146;4-Allyl-5-(4-chlorophenyl)-4H-[1,2,4]triazole-3-thiol;5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.000176mmHg at 25°C
• Refractive Index: 1.657
• Boiling Point: 329.6°C at 760 mmHg
• Flash Point: 153.1°C
• PSA: 69.51000
• Density: 1.32g/cm³
• LogP: 3.07320
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 251.0283962
• Heavy Atom Count: 16
• Complexity: 321

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

There total 4 articles about 4-allyl-5-(4-chlorophenyl)-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:

4-allyl-1-(4-chloro-benzoyl)-thiosemicarbazide (15944-96-4) → C11H10ClN3S (91092-12-5)

Guidance literature:

4-allyl-1-(4-chloro-benzoyl)-thiosemicarbazide; With potassium hydroxide;

With hydrogenchloride; In water;

DOI:10.1016/j.bioorg.2019.102952

Reference yield:

4-chlorobenzoic acid hydrazide (536-40-3) → C11H10ClN3S (91092-12-5)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol

2: potassium hydroxide

With potassium hydroxide; In ethanol;

DOI:10.1016/j.bioorg.2019.102952

Reference yield:

ethyl 4-chlorobenzoate (7335-27-5) → C11H10ClN3S (91092-12-5)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate / ethanol

2: ethanol

3: potassium hydroxide

With hydrazine hydrate; potassium hydroxide; In ethanol;

DOI:10.1016/j.bioorg.2019.102952

upstream raw materials:

4-allyl-1-(4-chloro-benzoyl)-thiosemicarbazide

4-chlorobenzoic acid hydrazide

ethyl 4-chlorobenzoate

para-chlorobenzoic acid