4-amino-5-[4-(difluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 232498
• Molecular Formular: C9H8F2N4OS
• Molecular Mass: 258.2478264
• Monoisotopic Mass: 258.03868834
• SMILES: n1(c(nnc1S)c1ccc(OC(F)F)cc1)N
• Canonical SMILES: FC(Oc1ccc(cc1)c1nnc(n1N)S)F
• InChI: InChI=1S/C9H8F2N4OS/c10-8(11)16-6-3-1-5(2-4-6)7-13-14-9(17)15(7)12/h1-4,8H,12H2,(H,14,17)
• InChIKey: LKTJNXUVTIRIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[4-(difluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-amino-5-[4-(difluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04614699
• PubChem SID: 164288408
• PubChem CID: 3795363

CALCULATED PROPERTIES

• Acid pKa: 7.178252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4913151
• LogD (pH = 7.4): 1.1004403
• Log P: 1.5000396
• Molar Refractivity: 74.1806 cm^3
• Polarizability: 22.812302 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%