1,2,4-Triazolo[3,4-b]benzothiazole-3(2H)-thione supplier

Name
2H-BENZO[4,5]THIAZOLO[2,3-C][1,2,4]TRIAZOLE-3-THIONE
EINECS
CAS No. 6957-85-3
Article Data12
CAS DataBase
Density 1.73 g/cm³
Solubility
Melting Point
Formula C₈H₅N₃S₂
Boiling Point 339.6 °C at 760 mmHg
Molecular Weight 207.28
Flash Point 159.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms s-Triazolo[3,4-b]benzothiazole-3-thiol(6CI,7CI,8CI);NSC 65299;
PSA 93.42000
LogP 2.60660

1,2,4-Triazolo[3,4-b]benzothiazole-3(2H)-thione Specification

This chemical is called 1,2,4-Triazolo[3,4-b]benzothiazole-3(2H)-thione, and it's also named as s-Triazolo(3,4-b)benzothiazole-3-thiol. With the molecular formula of C₈H₅N₃S₂, its molecular weight is 207.28. The CAS registry number of this chemical is 6957-85-3.

Other characteristics of the 1,2,4-Triazolo[3,4-b]benzothiazole-3(2H)-thione can be summarised as followings: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 76.23 Å²; (7)Index of Refraction: 1.935; (8)Molar Refractivity: 56.96 cm³; (9)Molar Volume: 119.1 cm³; (10)Polarizability: 22.58×10^-24cm³; (11)Surface Tension: 75 dyne/cm; (12)Density: 1.73 g/cm³; (13)Flash Point: 159.2 °C; (14)Enthalpy of Vaporization: 58.3 kJ/mol; (15)Boiling Point: 339.6 °C at 760 mmHg; (16)Vapour Pressure: 9.12E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: S=C1N2c3c(S\C2=N\N1)cccc3
2.InChI: InChI=1/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12)
3.InChIKey: QTXZICUYCJDYLP-UHFFFAOYAA

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02811,

Product Name

2H-BENZO[4,5]THIAZOLO[2,3-C][1,2,4]TRIAZOLE-3-THIONE

1,2,4-Triazolo[3,4-b]benzothiazole-3(2H)-thione Specification

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