4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 41463
• Molecular Formular: C11H9F3N6S2
• Molecular Mass: 346.3545696
• Monoisotopic Mass: 346.02822098
• SMILES: n1n(c(cc1C)C(F)(F)F)c1nc(cs1)c1n(c(nn1)S)C
• Canonical SMILES: Cc1nn(c(c1)C(F)(F)F)c1scc(n1)c1nnc(n1C)S
• InChI: InChI=1S/C11H9F3N6S2/c1-5-3-7(11(12,13)14)20(18-5)10-15-6(4-22-10)8-16-17-9(21)19(8)2/h3-4H,1-2H3,(H,17,21)
• InChIKey: QJQQMUBVZNQXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl}-1,2,4-triazole-3-thiol
• Synonyms: 4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyr azol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole-3-t

Database IDs

• MDL Number: MFCD03012595
• PubChem SID: 162046226
• PubChem CID: 1477878

CALCULATED PROPERTIES

• Acid pKa: 6.951174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6495507
• LogD (pH = 7.4): 2.1266382
• Log P: 2.664159
• Molar Refractivity: 89.8245 cm^3
• Polarizability: 28.676762 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 °C; 265°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%