5-Phenyl-4H-1,2,4-triazole-3-thiol

The 5-Phenyl-4H-1,2,4-triazole-3-thiol , with the CAS registry number 3414-94-6, is also known as 5-Phenyl-s-triazole-3-thiol. It belongs to the product categories of Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Triazoles. This chemical's molecular formula is C₈H₇N₃S and molecular weight is 177.23. What's more, its IUPAC name is 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione. Its classification code is Drug/Therapeutic Agent. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. What's more, it should be protected from light.

Physical properties of 5-Phenyl-4H-1,2,4-triazole-3-thiol are: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.81; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 2.44; (6)ACD/BCF (pH 7.4): 2.18; (7)ACD/KOC (pH 5.5): 65.87; (8)ACD/KOC (pH 7.4): 58.8; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.93 Å²; (13)Index of Refraction: 1.731; (14)Molar Refractivity: 50.8 cm³; (15)Molar Volume: 127 cm³; (16)Polarizability: 20.13×10^-24cm³; (17)Surface Tension: 52.3 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 115.8 °C; (20)Enthalpy of Vaporization: 50.59 kJ/mol; (21)Boiling Point: 267.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00796 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-benzoyl-thiosemicarbazide by microwave irradiation. This reaction will need reagent aq. NaOH with the reaction time of 3 min. The yield is about 90%.

Uses of 5-Phenyl-4H-1,2,4-triazole-3-thiol : it can be used to produce 2-(5-phenyl-1,2,4-triazol-3-ylthio)propanoic acid by heating. It will need reagent sodium acetate and solvent acetic acid with the reaction time of 2 hours. The yield is about 76%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=NC(=S)NN2
(2)InChI: InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
(3)InChIKey: JRLMMJNORORYPO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	320mg/kg (320mg/kg)		Chemical and Pharmaceutical Bulletin. Vol. 38, Pg. 2595, 1990.
rat	LD05	intraperitoneal	790mg/kg (790mg/kg)		Journal of Medicinal Chemistry. Vol. 9, Pg. 42, 1966.