3H-1,2,4-Triazole-3-thione,5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-2,4-dihydro-4-methyl- supplier

Name
5-[3-(TERT-BUTYL)-1-(2,4-DICHLOROBENZYL)-1H-PYRAZOL-5-YL]-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL
EINECS
CAS No. 306937-18-8
Density 1.38 g/cm³
Solubility
Melting Point 191 °C
Formula C₁₇H₁₉Cl₂N₅S
Boiling Point 506.2 °C at 760 mmHg
Molecular Weight 396.34
Flash Point 259.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4H-1,2,4-Triazole-3-thiol, 5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-4-methyl-;
PSA 87.33000
LogP 4.61990

3H-1,2,4-Triazole-3-thione,5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-2,4-dihydro-4-methyl- Specification

The 3H-1,2,4-Triazole-3-thione,5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-2,4-dihydro-4-methyl-, with the CAS registry number 306937-18-8, is also known as 4H-1,2,4-Triazole-3-thiol, 5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-4-methyl-. This chemical's molecular formula is C₁₇H₁₉Cl₂N₅S and molecular weight is 396.3373. Its systematic name is called 5-[3-tert-butyl-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione.

Physical properties of 3H-1,2,4-Triazole-3-thione,5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-2,4-dihydro-4-methyl-: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.03; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 117.89; (6)ACD/BCF (pH 7.4): 115.43; (7)ACD/KOC (pH 5.5): 1057.62; (8)ACD/KOC (pH 7.4): 1035.58; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.669; (13)Molar Refractivity: 106.63 cm³; (14)Molar Volume: 285.6 cm³; (15)Surface Tension: 46.3 dyne/cm; (16)Density: 1.38 g/cm³; (17)Flash Point: 259.9 °C; (18)Enthalpy of Vaporization: 77.6 kJ/mol; (19)Boiling Point: 506.2 °C at 760 mmHg; (20)Vapour Pressure: 2.27E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1N(C(=N/N1)\c2n(nc(c2)C(C)(C)C)Cc3ccc(Cl)cc3Cl)C
(2)InChI: InChI=1/C17H19Cl2N5S/c1-17(2,3)14-8-13(15-20-21-16(25)23(15)4)24(22-14)9-10-5-6-11(18)7-12(10)19/h5-8H,9H2,1-4H3,(H,21,25)
(3)InChIKey: JNKOCLTVNMSVPS-UHFFFAOYAD

Product Name

5-[3-(TERT-BUTYL)-1-(2,4-DICHLOROBENZYL)-1H-PYRAZOL-5-YL]-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL

3H-1,2,4-Triazole-3-thione,5-[1-[(2,4-dichlorophenyl)methyl]-3-(1,1-dimethylethyl)-1H-pyrazol-5-yl]-2,4-dihydro-4-methyl- Specification

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