bis(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233193
• Molecular Formular: C14H9F2N3S
• Molecular Mass: 289.3031664
• Monoisotopic Mass: 289.04852474
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)F
• InChI: InChI=1S/C14H9F2N3S/c15-10-3-1-9(2-4-10)13-17-18-14(20)19(13)12-7-5-11(16)6-8-12/h1-8H,(H,18,20)
• InChIKey: ATGAVTDHMVBXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54543-38-3
• MDL Number: MFCD04635871
• PubChem SID: 164289103
• PubChem CID: 2452194

CALCULATED PROPERTIES

• Acid pKa: 7.2710137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.404772
• LogD (pH = 7.4): 3.057712
• Log P: 3.4119
• Molar Refractivity: 97.2401 cm^3
• Polarizability: 29.181139 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.017

Product Information

• Purity: 95%