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119192-10-8

Basic Information
CAS No.: 119192-10-8
Name: 4-(1H-1,2,4-Triazol-1-ylmethyl)aniline
Article Data: 13
Molecular Structure:
Molecular Structure of 119192-10-8 (4-(1H-1,2,4-Triazol-1-ylmethyl)aniline)
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: HarmfulXn,IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 22-26-36/37/39
PSA: 56.73000
LogP: 1.48980
Synthetic route
119192-09-5

1-(4-nitrophenyl)methyl-1,2,4-triazole

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

Conditions
ConditionsYield
With hydrogenchloride; palladium-carbon In ethanol; water; ethyl acetate100%
With hydrogenchloride; palladium-carbon In ethanol; water; ethyl acetate100%
With hydrogen; palladium on activated charcoal In ethanol Ambient temperature;96%
142-04-1

aniline hydrochloride

74205-82-6

1-(hydroxymethyl)-1,2,4-triazole

A

101-77-9

4,4'-diamino diphenyl methane

B

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

Conditions
ConditionsYield
With acetic acid for 0.0833333h; Heating;A 10%
B 59%
100-14-1

4-nitrobenzyl chloride

SO2

SO2

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

Conditions
ConditionsYield
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
6085-99-0

4-amino-1-(4-nitrobenzyl)-1,2,4-triazolium bromide

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

Conditions
ConditionsYield
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
100-11-8

1-bromomethyl-4-nitro-benzene

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

Conditions
ConditionsYield
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
119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

144035-43-8

1-(tetrazol-2-ylmethyl)-4-nitrobenzene

2-(4-Aminophenyl)methyl-1,2,3,4-tetrazole

Conditions
ConditionsYield
100%
455-19-6

4-Trifluoromethylbenzaldehyde

68-11-1

mercaptoacetic acid

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

1388155-36-9

3-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-2-(4-(trifluoromethyl)phenyl)thiazolidin-4-one

Conditions
ConditionsYield
In polypropylene glycol-2000 at 110℃; for 4h;97%
14510-06-6

2-formyl oxine

119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

C19H15N5O

Conditions
ConditionsYield
With acetic acid In toluene Molecular sieve; Reflux; Inert atmosphere;96%
119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

A

160194-26-3

4-((1H-1,2,4-triazol-1-yl)methyl)-2-iodobenzenamine

B

3,5-diiodo-4-aminobenzyltriazole

Conditions
ConditionsYield
With Iodine monochloride; calcium carbonate In methanol; waterA 91%
B 3%
119192-10-8

4-(1H-1,2,4-triazol-1-ylmethyl)aniline

160194-26-3

4-((1H-1,2,4-triazol-1-yl)methyl)-2-iodobenzenamine

Conditions
ConditionsYield
With iodine; sodium hydrogencarbonate In water for 30h;90%
With Iodine monochloride; calcium carbonate
With Iodine monochloride; calcium carbonate
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Specification

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

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