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CAS No.: | 119192-10-8 |
---|---|
Name: | 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C9H10N4 |
Molecular Weight: | 174.205 |
Synonyms: | 1-(4-Aminobenzyl)-1,2,4-triazole;1-(4-Aminobenzyl)-1H-1,2,4-triazole;4-(1H-1,2,4-Triazol-1-ylmethyl)benzenamine;[4-[([1,2,4]Triazol-1-yl)methyl]phenyl]amine; |
EINECS: | 601-588-7 |
Density: | 1.26 g/cm3 |
Melting Point: | 124 °C |
Boiling Point: | 402.1 °C at 760 mmHg |
Flash Point: | 197 °C |
Appearance: | Brown solid |
Hazard Symbols: | Xn,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 22-26-36/37/39 |
PSA: | 56.73000 |
LogP: | 1.48980 |
1-(4-nitrophenyl)methyl-1,2,4-triazole
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
Conditions | Yield |
---|---|
With hydrogenchloride; palladium-carbon In ethanol; water; ethyl acetate | 100% |
With hydrogenchloride; palladium-carbon In ethanol; water; ethyl acetate | 100% |
With hydrogen; palladium on activated charcoal In ethanol Ambient temperature; | 96% |
aniline hydrochloride
1-(hydroxymethyl)-1,2,4-triazole
A
4,4'-diamino diphenyl methane
B
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
Conditions | Yield |
---|---|
With acetic acid for 0.0833333h; Heating; | A 10% B 59% |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 71 percent / sodium ethoxide / ethanol / room temp. 4 h, reflux, 1 h 2: 96 percent / hydrogen / 5percent Pd/C / ethanol / Ambient temperature View Scheme |
4-amino-1-(4-nitrobenzyl)-1,2,4-triazolium bromide
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: 65 percent / 10percent aq NaNO2 / aq. HCl / 0 °C 2: 80 percent / H2 / 10percent Pd-C / ethyl acetate / 60 °C / 760 Torr View Scheme |
1-bromomethyl-4-nitro-benzene
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 80 percent / ethanol / 4 h / Heating 2: 65 percent / 10percent aq NaNO2 / aq. HCl / 0 °C 3: 80 percent / H2 / 10percent Pd-C / ethyl acetate / 60 °C / 760 Torr View Scheme |
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
1-(tetrazol-2-ylmethyl)-4-nitrobenzene
Conditions | Yield |
---|---|
100% |
4-Trifluoromethylbenzaldehyde
mercaptoacetic acid
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
3-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-2-(4-(trifluoromethyl)phenyl)thiazolidin-4-one
Conditions | Yield |
---|---|
In polypropylene glycol-2000 at 110℃; for 4h; | 97% |
Conditions | Yield |
---|---|
With acetic acid In toluene Molecular sieve; Reflux; Inert atmosphere; | 96% |
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
A
4-((1H-1,2,4-triazol-1-yl)methyl)-2-iodobenzenamine
Conditions | Yield |
---|---|
With Iodine monochloride; calcium carbonate In methanol; water | A 91% B 3% |
4-(1H-1,2,4-triazol-1-ylmethyl)aniline
4-((1H-1,2,4-triazol-1-yl)methyl)-2-iodobenzenamine
Conditions | Yield |
---|---|
With iodine; sodium hydrogencarbonate In water for 30h; | 90% |
With Iodine monochloride; calcium carbonate | |
With Iodine monochloride; calcium carbonate |
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The IUPAC name of Benzenamine,4-(1H-1,2,4-triazol-1-ylmethyl)- is 4-(1,2,4-triazol-1-ylmethyl)aniline. With the CAS registry number 119192-10-8, it is also named as 1-(4-Aminobenzyl)-1,2,4-triazol. The product's categories are Anilines, Aromatic Amines and Nitro Compounds; Amines; Chemical Amines; Intermediates of Rizatriptan; Amine; Aromatics; Heterocycles; Phenyls & Phenyl-Het. It is brown solid which is used as pharmaceutical intermediate.
The other characteristics of Benzenamine,4-(1H-1,2,4-triazol-1-ylmethyl)- can be summarized as: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3 ; (6)Index of Refraction: 1.663; (7)Molar Refractivity: 50.9 cm3; (8)Molar Volume: 137.3 cm3; (9)Polarizability: 20.17×10-24 cm3; (10)Surface Tension: 54.3 dyne/cm; (11)Density: 1.26 g/cm3; (12)Flash Point: 197 °C; (13)Enthalpy of Vaporization: 65.32 kJ/mol; (14)Boiling Point: 402.1 °C at 760 mmHg; (15)Vapour Pressure: 1.12E-06 mmHg at 25°C; (16)Rotatable Bond Count: 2; (17)Exact Mass: 174.090546; (18)MonoIsotopic Mass: 174.090546; (19)Topological Polar Surface Area: 56.7; (20)Heavy Atom Count: 13; (21)Complexity: 154.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:n1cnn(c1)Cc2ccc(N)cc2
2. InChI:InChI=1/C9H10N4/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
3. InChIKey:ZGLQVRIVLWGDNA-UHFFFAOYAZ