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| CAS No.: | 22706-11-2 |
|---|---|
| Name: | 4-AMINO-5-PHENYL-4H-1,2,4-TRIAZOLE-3-THIOL |
| Molecular Structure: | |
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| Formula: | C8H8N4S |
| Molecular Weight: | 192.244 |
| Synonyms: | 4H-1,2,4-Triazole-3-thiol,4-amino-5-phenyl- (6CI,7CI,8CI);1H-4-Amino-3-phenyl-s-triazole-5-thione;4-Amino-2,4-dihydro-5-phenyl-3H-1,2,4-triazole-3-thione;4-Amino-3-mercapto-5-phenyl-1,2,4-triazole;4-Amino-3-mercapto-5-phenyl-4H-1,2,4-triazole;4-Amino-3-phenyl-5-mercapto-1,2,4-triazoline;4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol; |
| Density: | 1.47 g/cm3 |
| Melting Point: | 195 °C (dec.)(lit.) |
| Boiling Point: | 309.4 °C at 760 mmHg |
| Flash Point: | 140.9 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 95.53000 |
| LogP: | 1.52880 |
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Specification
The 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-phenyl- is an organic compound with the formula C8H8N4S. The IUPAC name of this chemical is 4-amino-3-phenyl-1H-1,2,4-triazole-5-thione. With the CAS registry number 22706-11-2, it is also named as 4H-1,2,4-triazole-3-thiol, 4-amino-5-phenyl-. The product's categories are Building Blocks; Heterocyclic Building Blocks; Triazoles.
Physical properties about 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-phenyl- are: (1)ACD/LogP: 0.06; (2)ACD/LogD (pH 5.5): 1.22; (3)ACD/LogD (pH 7.4): 0.25; (4)ACD/BCF (pH 5.5): 2.86; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 38.23; (7)ACD/KOC (pH 7.4): 4.07; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 54.17 Å2; (12)Index of Refraction: 1.762; (13)Molar Refractivity: 53.61 cm3; (14)Molar Volume: 129.9 cm3; (15)Polarizability: 21.25×10-24cm3; (16)Surface Tension: 60.9 dyne/cm; (17)Density: 1.47 g/cm3; (18)Flash Point: 140.9 °C; (19)Enthalpy of Vaporization: 55.01 kJ/mol; (20)Boiling Point: 309.4 °C at 760 mmHg; (21)Vapour Pressure: 0.000643 mmHg at 25°C.
Preparation of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-phenyl-: this chemical can be prepared by 12-Benzoylmethylthio-5-phenyl-1,3,4-oxadiazol. This reaction will need reagent hydrazine hydrate. The reaction time is 1 hour by heating. The yield is about 100%.
Uses of 3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-phenyl-: it can be used to produce 4-benzoylamino-5-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione at temperature of 130 °C. It will need reagent Pyridine with reaction time of 6 hours. The yield is about 89%.
![3H-1,2,4-Triazole-3-thione,4-amino-2,4-dihydro-5-phenyl- and benzoyl chloride can be used to produce 4-benzoylamino-5-phenyl-2,4-dihydro-[1,2,4]triazole-3-thione](/UserFilesUpload/Uses of 3-Thiazolidineaceticacid, 4-oxo-2-thioxo-, ethyl ester(1).gif)
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(N)C(=N/N1)\c2ccccc2
(2)InChI: InChI=1/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
(3)InChIKey: OKNHZPGPLNUEPC-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
(5)Std. InChIKey: OKNHZPGPLNUEPC-UHFFFAOYSA-N