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

• ChemBase ID: 57252
• Molecular Formular: C8H6F2N4S
• Molecular Mass: 228.2218464
• Monoisotopic Mass: 228.02812365
• SMILES: n1nc(n(c1c1c(ccc(c1)F)F)N)S
• Canonical SMILES: Fc1ccc(c(c1)c1nnc(n1N)S)F
• InChI: InChI=1S/C8H6F2N4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
• InChIKey: TWSPAUYSSPCSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06408820
• PubChem SID: 162062015
• PubChem CID: 24206144

CALCULATED PROPERTIES

• Acid pKa: 6.8866034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99951226
• LogD (pH = 7.4): 0.43688875
• Log P: 1.0163565
• Molar Refractivity: 68.1413 cm^3
• Polarizability: 20.200153 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false