Product Name

  • Name

    5-[3-(tert-Butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol

  • EINECS
  • CAS No. 306937-16-6
  • Density 1.25 g/cm3
  • Solubility
  • Melting Point 129 °C
  • Formula C17H20N4OS
  • Boiling Point 457.5 °C at 760 mmHg
  • Molecular Weight 328.43
  • Flash Point 230.5 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 306937-16-6 (5-[3-(tert-Butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol)
  • Hazard Symbols
  • Synonyms 1,3,4-Oxadiazole-2-thiol, 5-[3-(1,1-dimethylethyl)-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl]-;
  • PSA 95.54000
  • LogP 3.87600

5-[3-(tert-Butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol Specification

The 5-[3-(tert-Butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol, with the CAS registry number 306937-16-6, is also known as 1,3,4-Oxadiazole-2-thiol, 5-[3-(1,1-dimethylethyl)-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl]-. This chemical's molecular formula is C17H20N4OS and molecular weight is 328.43. Its systematic name is called 5-[3-tert-butyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2(3H)-thione.

Physical properties of 5-[3-(tert-Butyl)-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-1,3,4-oxadiazole-2-thiol: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 84.68; (6)ACD/BCF (pH 7.4): 27.83; (7)ACD/KOC (pH 5.5): 828.26; (8)ACD/KOC (pH 7.4): 272.19; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.641; (13)Molar Refractivity: 94.87 cm3; (14)Molar Volume: 262.7 cm3; (15)Surface Tension: 42.9 dyne/cm; (16)Density: 1.25 g/cm3; (17)Flash Point: 230.5 °C; (18)Enthalpy of Vaporization: 71.76 kJ/mol; (19)Boiling Point: 457.5 °C at 760 mmHg; (20)Vapour Pressure: 1.48E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1O\C(=N/N1)c2n(nc(c2)C(C)(C)C)Cc3cccc(c3)C
(2)InChI: InChI=1/C17H20N4OS/c1-11-6-5-7-12(8-11)10-21-13(15-18-19-16(23)22-15)9-14(20-21)17(2,3)4/h5-9H,10H2,1-4H3,(H,19,23)
(3)InChIKey: UEICSZSCEGYIDR-UHFFFAOYAE

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