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1H-1,2,4-Triazole-1-ethanamine

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Name

1H-1,2,4-Triazole-1-ethanamine

EINECS N/A
CAS No. 51444-31-6 Density 1.318 g/cm3
PSA 56.73000 LogP 0.73910
Solubility N/A Melting Point N/A
Formula C4H8N4 Boiling Point 266.337 °C at 760 mmHg
Molecular Weight 112.134 Flash Point 114.877 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 51444-31-6 (2-[1,2,4]TRIAZOL-1-YL-ETHYLAMINE) Hazard Symbols N/A
Synonyms

1-(2-Aminoethyl)-1,2,4-triazole;2-(1,2,4-Triazol-1-yl)ethylamine;2-(1,2,4-Triazolyl)ethylamine;[2-(1H-1,2,4-Triazol-1-yl)ethyl]amine;2-(1,2,4-triazol-1-yl)ethanamine;2-(1H-1,2,4-triazol-1-yl)ethanamine;2-[1,2,4]Triazol-1-yl-ethylamine;2-(1,2,4-triazolyl)ethylamine;

Article Data 1

1H-1,2,4-Triazole-1-ethanamine Specification

The 1H-1,2,4-Triazole-1-ethanamine, with the CAS registry number 51444-31-6, has the systematic name of 2-(1,2,4-triazol-1-yl)ethanamine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C4H8N4.

The characteristics of 1H-1,2,4-Triazole-1-ethanamine are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 2.332; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 56.73 Å2; (10)Index of Refraction: 1.634; (11)Molar Refractivity: 30.405 cm3; (12)Molar Volume: 85.05 cm3; (13)Polarizability: 12.053×10-24cm3; (14)Surface Tension: 58.076 dyne/cm; (15)Density: 1.318 g/cm3; (16)Flash Point: 114.877 °C; (17)Enthalpy of Vaporization: 50.431 kJ/mol; (18)Boiling Point: 266.337 °C at 760 mmHg; (19)Vapour Pressure: 0.009 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1ncn(n1)CCN
(2)InChI: InChI=1/C4H8N4/c5-1-2-8-4-6-3-7-8/h3-4H,1-2,5H2
(3)InChIKey: IDWZESHNJMMWTR-UHFFFAOYAM

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 500mg/kg (500mg/kg)   Chimica Therapeutica. Vol. 8, Pg. 358, 1973.

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