3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(4-pyridinyl)- supplier

Name
4-METHYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL
EINECS
CAS No. 3652-32-2
Article Data21
CAS DataBase
Density 1.4 g/cm³
Solubility
Melting Point 287 °C
Formula C₈H₈N₄S
Boiling Point 294.6 °C at 760 mmHg
Molecular Weight 192.244
Flash Point 132 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 4H-1,2,4-Triazole-3-thiol,4-methyl-5-(4-pyridyl)- (7CI,8CI);4-Methyl-3-g-pyridyl-1,2,4-triazoline-5-thione;4-Methyl-5-(pyridin-4-yl)-4H-[1,2,4]triazole-3-thiol;4-methyl-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(4-pyridinyl)-;4-methyl-5-(4-pyridyl)-4H-1,2,4-triazole-3-thiol;
PSA 82.40000
LogP 1.16580

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(4-pyridinyl)- Specification

The 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(4-pyridinyl)-, with the CAS registry number 3652-32-2, has the systematic name of 4-methyl-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione. It belongs to the following product categories: Pyrazoles & Triazoles; Pyrazoles & Triazoles. And the molecular formula of the chemical is C₈H₈N₄S.

The characteristics of 3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(4-pyridinyl)- are as followings: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23 ; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6.33; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 63.82 Å²; (12)Index of Refraction: 1.727; (13)Molar Refractivity: 54.57 cm³; (14)Molar Volume: 137 cm³; (15)Polarizability: 21.63×10^-24cm³; (16)Surface Tension: 52.1 dyne/cm; (17)Density: 1.4 g/cm³; (18)Flash Point: 132 °C; (19)Enthalpy of Vaporization: 53.42 kJ/mol; (20)Boiling Point: 294.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00161 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C1N(C(=N/N1)\c2ccncc2)C
(2)InChI: InChI=1/C8H8N4S/c1-12-7(10-11-8(12)13)6-2-4-9-5-3-6/h2-5H,1H3,(H,11,13)
(3)InChIKey: ACDUEIIMRXEFHO-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	1100mg/kg (1100mg/kg)		Journal of Medicinal Chemistry. Vol. 8, Pg. 676, 1965

Product Name

4-METHYL-5-PYRIDIN-4-YL-4H-[1,2,4]TRIAZOLE-3-THIOL

3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-methyl-5-(4-pyridinyl)- Specification

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