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Basic Information
CAS No.: 61019-25-8
Name: 4-AMINO-5-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
Article Data: 22
Molecular Structure:
Molecular Structure of 61019-25-8 (4-AMINO-5-(4-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL)
Formula: C8H7FN4S
Molecular Weight: 210.235
Synonyms: 4-Amino-3-mercapto-5-(4-fluorophenyl)-4H-1,2,4-triazole;
Density: 1.58 g/cm3
Melting Point: 139-140 °C
Boiling Point: 304.4 °C at 760 mmHg
Flash Point: 137.9 °C
PSA: 95.53000
LogP: 1.66790
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Specification

This chemical is called 3H-1,2,4-Triazole-3-thione,4-amino-5-(4-fluorophenyl)-2,4-dihydro-, and it's also named as 4H-1,2,4-triazole-3-thiol, 4-amino-5-(4-fluorophenyl)-. With the molecular formula of C8H7FN4S, its molecular weight is 210.23. The CAS registry number of this chemical is 61019-25-8.

Other characteristics of the 3H-1,2,4-Triazole-3-thione,4-amino-5-(4-fluorophenyl)-2,4-dihydro- can be summarised as followings: (1)ACD/LogP: 0.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.54; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 5.23; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 62.67; (8)ACD/KOC (pH 7.4): 4.99; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.17 Å2; (13)Index of Refraction: 1.737; (14)Molar Refractivity: 53.48 cm3; (15)Molar Volume: 132.9 cm3; (16)Polarizability: 21.2×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.58 g/cm3; (19)Flash Point: 137.9 °C; (20)Enthalpy of Vaporization: 54.48 kJ/mol; (21)Boiling Point: 304.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000877 mmHg at 25°C.

Uses of this chemical: The 3H-1,2,4-Triazole-3-thione,4-amino-5-(4-fluorophenyl)-2,4-dihydro- could react with 2-bromo-1-(4-fluoro-phenyl)-ethanone to obtain the 3,6-bis-(4-fluoro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine. This reaction needs the solvent of ethanol. The yield is 80.7 %. The other condition is heating.

The 3H-1,2,4-Triazole-3-thione,4-amino-5-(4-fluorophenyl)-2,4-dihydro- could react with 2-bromo-1-(4-fluoro-phenyl)-ethanone to obtain the 3,6-bis-(4-fluoro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

You can still convert the following datas into molecular structure: 
1.SMILES: S=C1N(N)C(=N/N1)\c2ccc(F)cc2
2.InChI: InChI=1/C8H7FN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
3.InChIKey: KFHVTGBJHALSNP-UHFFFAOYAN