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87239-96-1

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Basic Information
CAS No.: 87239-96-1
Name: 4-AMINO-5-(3-BROMOPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
Article Data: 17
Molecular Structure:
Molecular Structure of 87239-96-1 (4-AMINO-5-(3-BROMOPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL)
Formula: C8H7BrN4S
Molecular Weight: 271.14
Synonyms: 3H-1,2,4-Triazole-3-thione, 4-amino-5-(3-bromophenyl)-2,4-dihydro-; 4-Amino-5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione; 4H-1,2,4-triazole-3-thiol, 4-amino-5-(3-bromophenyl)-
Density: 1.9 g/cm3
Boiling Point: 365.6 °C at 760 mmHg
Flash Point: 174.9 °C
PSA: 95.53000
LogP: 2.29130
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Specification

The 3H-1,2,4-Triazole-3-thione,4-amino-5-(3-bromophenyl)-2,4-dihydro- is an organic compound with the formula C8H7BrN4S. The systematic name of this chemical is 4-amino-5-(3-bromophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. With the CAS registry number 87239-96-1, it is also named as 4H-1,2,4-triazole-3-thiol, 4-amino-5-(3-bromophenyl)-.

Physical properties about 3H-1,2,4-Triazole-3-thione,4-amino-5-(3-bromophenyl)-2,4-dihydro- are: (1)ACD/LogP: 0.83; (2)ACD/LogD (pH 5.5): 0.83; (3)ACD/LogD (pH 7.4): 0.77; (4)ACD/BCF (pH 5.5): 2.53; (5)ACD/BCF (pH 7.4): 2.17; (6)ACD/KOC (pH 5.5): 67.52; (7)ACD/KOC (pH 7.4): 57.97; (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: 1.803; (13)Molar Refractivity: 61.17 cm3; (14)Molar Volume: 142.5 cm3; (15)Polarizability: 24.25×10-24cm3; (16)Surface Tension: 66.2 dyne/cm; (17)Density: 1.9 g/cm3; (18)Flash Point: 174.9 °C; (19)Enthalpy of Vaporization: 61.19 kJ/mol; (20)Boiling Point: 365.6 °C at 760 mmHg; (21)Vapour Pressure: 1.55E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(N)C(=N/N1)\c2cc(Br)ccc2
(2)InChI: InChI=1/C8H7BrN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
(3)InChIKey: GVXBYQYIFQIOCT-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H7BrN4S/c9-6-3-1-2-5(4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
(5)Std. InChIKey: GVXBYQYIFQIOCT-UHFFFAOYSA-N