-
Name
2-[1,2,4]TRIAZOL-1-YL-ETHYLAMINE
- EINECS
- CAS No. 51444-31-6
- Article Data1
- CAS DataBase
- Density 1.318 g/cm3
- Solubility
- Melting Point
- Formula C4H8N4
- Boiling Point 266.337 °C at 760 mmHg
- Molecular Weight 112.134
- Flash Point 114.877 °C
- Transport Information
- Appearance
- Safety 26-36/37/39
- Risk Codes 36/37/38
-
Molecular Structure
- Hazard Symbols
- 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;
- PSA 56.73000
- LogP 0.73910
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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