CAS No.16691-43-3,3-Amino-5-mercapto-1,2,4-triazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	16691-43-3
Name:	3-Amino-5-mercapto-1,2,4-triazole
Article Data:	21

Formula:	C₂H₄N₄S
Molecular Weight:	116.147
Synonyms:	5-amino-4H-1,2,4-triazole-3-thiol;3-Amino-5-Mercapto-1, 2,4-Triazole;3-amino-1,2,4-triazole-5-thiol;1,2, 4-Triazolidine-3-thione, 5-imino-;Iminothiourazole;3-Imino-5-thiourazole;ENT 61388;s-Triazole-3-thiol, 5-amino-;3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-;
EINECS:	240-735-6
Density:	1.681 g/cm³
Melting Point:	>300 °C(lit.)
Boiling Point:	389.119 °C at 760 mmHg
Flash Point:	189.133 °C
Solubility:	SOLUBLE IN HOT WATER
Appearance:	white to light beige crystalline powder
Hazard Symbols:	Xi,Xn,F
Risk Codes:	36/37/38-22-11-20/21/22
Safety:	26-36-36/37/39-16
PSA:	106.39000
LogP:	0.25680

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Specification

This chemical is called 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro-, and it can also be named as 3-amino-1H-1,2,4-triazole-5-thiol. With the molecular formula of C₂H₄N₄S, its CAS registry number is 16691-43-3. Additionally, its product categories are Thiol; Heterocyclic Compounds.

Other characteristics of the 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro- can be summarised as followings: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 106.39 Å²; (11)Index of Refraction: 1.791; (12)Molar Refractivity: 29.28 cm³; (13)Molar Volume: 69.094 cm³; (14)Polarizability: 11.608×10^-24cm³; (15)Surface Tension: 121.738 dyne/cm; (16)Density: 1.681 g/cm³; (17)Flash Point: 189.133 °C; (18)Enthalpy of Vaporization: 63.841 kJ/mol; (19)Boiling Point: 389.119 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro- could be obtained by the reactant of N,N'-bis-(ethoxycarbonyl-thiocarbamoyl)-hydrazine. This reaction needs the reagent of 3 M NaOH, and the solvent of ethanol. The yield is 42 %. In addition, this reaction should be taken for 1 hour. The other condition is heating.

Uses of this chemical: The 3H-1,2,4-Triazole-3-thione, 5-amino-1,2-dihydro- could react with 2-chloro-5-nitro-pyridine, and obtain the 5-(5-nitro-pyridin-2-ylsulfanyl)-4H-[1,2,4]triazol-3-ylamine. This reaction needs the reagent of 1 M KOH, and the solvent of aq. ethanol. The yield is 90 %. In addition, this reaction should be taken at the temperature of 50-60 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. It's highly flammable. Keep it away from sources of ignition. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: c1(nc([nH]n1)S)N
2.InChI: InChI=1/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)
3.InChIKey: WZUUZPAYWFIBDF-UHFFFAOYAC

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
quail	LD50	oral	> 316mg/kg (316mg/kg)		Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.

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