4-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 41383
• Molecular Formular: C10H8F3N5S2
• Molecular Mass: 319.3292296
• Monoisotopic Mass: 319.01732194
• SMILES: c12c(nn(c1sc(c1n(c(nn1)S)C)c2)C)C(F)(F)F
• Canonical SMILES: Sc1nnc(n1C)c1sc2c(c1)c(nn2C)C(F)(F)F
• InChI: InChI=1S/C10H8F3N5S2/c1-17-7(14-15-9(17)19)5-3-4-6(10(11,12)13)16-18(2)8(4)20-5/h3H,1-2H3,(H,15,19)
• InChIKey: DGTHKCCCRANFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno [2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01444047
• PubChem SID: 162046146
• PubChem CID: 2775440

CALCULATED PROPERTIES

• Acid pKa: 7.1404147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7536423
• LogD (pH = 7.4): 2.341805
• Log P: 2.763116
• Molar Refractivity: 93.3576 cm^3
• Polarizability: 26.723856 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 309 °C; 306-309°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%