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| CAS No.: | 6952-68-7 |
|---|---|
| Name: | [1,2,4]TRIAZOLO[4,3-A]PYRIDINE-3-THIOL |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C6H5N3S |
| Molecular Weight: | 151.192 |
| Synonyms: | s-Triazolo[4,3-a]pyridine-3(2H)-thione(8CI);s-Triazolo[4,3-a]pyridine-3-thiol (6CI,7CI);3-Mercaptotriazolo[4,3-a]pyridine;NSC 70716;[1,2,4]Triazolo[4,3-a]pyridine-3(2H)-thione;[1,2,4]triazolo[4,3-a]pyridine-3-thiol;1,2,4-triazolo[4,3-a]pyridine-3-thiol; |
| Density: | 1.49 g/cm3 |
| Melting Point: | 209-210℃ |
| Boiling Point: | 235.1 °C at 760 mmHg |
| Flash Point: | 96 °C |
| Hazard Symbols: | R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 65.18000 |
| LogP: | 1.39190 |
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Specification
The 1,2,4-Triazolo[4,3-a]pyridine-3(2H)-thione, with the CAS registry number 6952-68-7, has the systematic name of [1,2,4]triazolo[4,3-a]pyridine-3(2H)-thione. It is also called 2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione. And the molecular formula of the chemical is C6H5N3S.
The characteristics of 1,2,4-Triazolo[4,3-a]pyridine-3(2H)-thione are as followings: (1)ACD/LogP: -0.56; (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: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 50.93 Å2; (11)Index of Refraction: 1.784; (12)Molar Refractivity: 42.48 cm3; (13)Molar Volume: 100.8 cm3; (14)Polarizability: 16.84×10-24cm3; (15)Surface Tension: 58.5 dyne/cm; (16)Density: 1.49 g/cm3; (17)Flash Point: 96 °C; (18)Enthalpy of Vaporization: 47.18 kJ/mol; (19)Boiling Point: 235.1 °C at 760 mmHg; (20)Vapour Pressure: 0.0511 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C1N2/C=C\C=C/C2=N/N1
(2)InChI: InChI=1/C6H5N3S/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
(3)InChIKey: ZQMDNIPQCWNIMG-UHFFFAOYAC