5-(3,5-difluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 279119
• Molecular Formular: C8H5F2N3S
• Molecular Mass: 213.2072064
• Monoisotopic Mass: 213.01722462
• SMILES: [nH]1c(nnc1S)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H5F2N3S/c9-5-1-4(2-6(10)3-5)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
• InChIKey: YZMMFUSWTTWUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-difluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3,5-difluorophenyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 3-(3,5-difluorophenyl)-1H-1,2,4-triazole-5-thiol

Database IDs

• MDL Number: MFCD11106099
• PubChem SID: 164335029
• PubChem CID: 43164216

CALCULATED PROPERTIES

• Acid pKa: 6.8699307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9644018
• LogD (pH = 7.4): 1.2989314
• Log P: 1.9819554
• Molar Refractivity: 62.2465 cm^3
• Polarizability: 19.029026 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.94

Product Information

• Purity: 95%