1) Intel recommends max 80degC for sustained usage
2) I recommend using HANDBRAKE to stress all cores as a realistic, real-world worst-case scenario (not Prime95). Use Task Manger to monitor that it's close to 100% usage for at least ten minutes.
Adjust your FAN PROFILE and OVERCLOCK based on that.
3) VOLTAGE affects temperature the most. If you can raise the frequency first do so. Probably the best you can do (with the discusses air cooler from Phanteks) is to raise the frequency for each cores max TURBO as high as it can go but don't go above that.
In other words, get it to all six cores, 4.3GHz without changing voltage if possible and monitor in HANDBRAKE. If temperature is high 70's degC then stay there. Assuming fan is about as loud as you want it too of course.
DELTA temperatures apply. Given the exact same CPU stress and CPU fan speed then a 10degC ambient room temperature increase raises the CPU temp by the same amount (in reality the fans are variable but it's a good point to know if you are at 80degC already and it's not the hottest temperature of the year yet... depending on your fan profile either the temp will go up, or the fans will increase or both).
4) AIO?
I have mixed feeling on these. On one hand you might get to 5GHz or so which could gain you 15% or so performance. On the other hand that may not translate into much real-world benefit depending on game settings, resolution etc (where bottleneck is).
AIO's can have pump noise and other issues too. And if you're going to deal with that you want a good 2-fan solution which adds to the cost. My quick answer is stick with the air cooler and go with an AIO later if you really feel it would benefit you enough.
But... an AIO set to exhaust out the front would also pump out hot air leaving the GPU less heat to deal with, AND you can subtract the cost of two good fans (roughly $20 per). So mixed feeling really.
I'm starting to lean towards the AIO actually but do your research. NOT my area of expertise but I think someone recommended the Kraken X62 or some Corsairs (some have better fan control than others too):
https://www.pccomponentes.com/nzxt-kraken-x62
https://www.pccomponentes.com/corsair-hydro-series-h115i-pro
4) 140mm fans?
Not needed if you end up with the AIO solution, but looking solely at your parts link I saw this:
https://www.pccomponentes.com/thermaltake-riing-14-led-rgb-fan-140mm
For some strange reason the 3-pack was more than 3x the price.
OTHER:
If you get the 2-fan AIO then I recommend you have it exhaust out the FRONT and change top/rear fans to INTAKE. If you have the AIO as exhaust the other fans MUST be intake.
If you go the other way the CPU isn't cooled as well but the GPU gets hotter. So you can experiment a bit. If the GPU is getting hot but the CPU isn't (at reasonable fan speed) then again go with AIO fans as exhaust. If GPU is fine but CPU is overheating (and/or fans noisy) go with AIO fans as intake.