3-(4-bromo-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 51326
• Molecular Formular: C9H7BrFN3S
• Molecular Mass: 288.1393832
• Monoisotopic Mass: 286.95280846
• SMILES: n1(c(n[nH]c1=S)c1cc(c(cc1)Br)F)C
• Canonical SMILES: Brc1ccc(cc1F)c1n[nH]c(=S)n1C
• InChI: InChI=1S/C9H7BrFN3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)
• InChIKey: XDHNFVSDXZTFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(4-bromo-3-fluorophenyl)-4-methyl-2H-1,2,4-triazole-3-thione
• Synonyms: 5-(4-Bromo-3-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• MDL Number: MFCD16140336
• PubChem SID: 162056089
• PubChem CID: 50853233

CALCULATED PROPERTIES

• Acid pKa: 7.747394
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3170502
• LogD (pH = 7.4): 3.1725662
• Log P: 3.3193161
• Molar Refractivity: 64.5629 cm^3
• Polarizability: 24.108686 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253 °C; 251-253°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%