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| CAS No.: | 35359-23-0 |
|---|---|
| Name: | [1,2,4]TRIAZOLO[4,3-A]QUINOLINE-1-THIOL |
| Molecular Structure: | |
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| Formula: | C10H7N3S |
| Molecular Weight: | 201.252 |
| Synonyms: | s-Triazolo[4,3-a]quinoline-1-thiol(6CI,7CI);NSC 409827;[1,2,4]Triazolo[4,3-a]quinoline-1-thiol; |
| Density: | 1.46 g/cm3 |
| Boiling Point: | 309.2 °C at 760 mmHg |
| Flash Point: | 140.8 °C |
| PSA: | 65.18000 |
| LogP: | 2.54510 |
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Specification
This chemical is called [1,2,4]Triazolo[4,3-a]quinoline-1(2H)-thione, and it can also be named as [1,2,4]Triazolo[4,3-a]quinoline-1-thiol. The molecular formula of this chemical is C10H7N3S. The CAS registry number of this chemical is 35359-23-0.
Other characteristics of the [1,2,4]Triazolo[4,3-a]quinoline-1(2H)-thione can be summarised as followings: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): -0.05; (5)ACD/BCF (pH 5.5): 4.87; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 93.05; (8)ACD/KOC (pH 7.4): 4.31; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.93 Å2; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 58.37 cm3; (15)Molar Volume: 136.9 cm3; (16)Polarizability: 23.14×10-24 cm3; (17)Surface Tension: 58.4 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 140.8 °C; (20)Enthalpy of Vaporization: 54.99 kJ/mol; (21)Boiling Point: 309.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000651 mmHg at 25°C.
Uses of this chemical: The 3-([1,2,4]Triazolo[4,3-a]quinolin-1-ylsulfanyl)-propionic acid methyl ester could be obtained by the reactants of acrylic acid methyl ester and [1,2,4]Triazolo[4,3-a]quinoline-1(2H)-thione. This reaction needs the reagent of triethylamine, and the solvent of methanol. The yield is 75%. This reaction should be taken for 24 hours. The other condition is heating.
![The 3-([1,2,4]Triazolo[4,3-a]quinolin-1-ylsulfanyl)-propionic acid methyl ester could be obtained by the reactants of acrylic acid methyl ester and [1,2,4]Triazolo[4,3-a]quinoline-1(2H)-thione.](/UserFilesUpload/Uses of [1,2,4]Triazolo[4,3-a]quinoline-1(2H)-thione.jpg)
You can still convert the following datas into molecular structure:
1.SMILES: S=C1N2c3c(\C=C/C2=N/N1)cccc3
2.InChI: InChI=1/C10H7N3S/c14-10-12-11-9-6-5-7-3-1-2-4-8(7)13(9)10/h1-6H,(H,12,14)
3.InChIKey: GQJIGZUQXYCDJW-UHFFFAOYAY