3-{3-[(difluoromethyl)sulfanyl]-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-4-yl}propanoic acid

• ChemBase ID: 250010
• Molecular Formular: C14H15F2N3O3S
• Molecular Mass: 343.3490064
• Monoisotopic Mass: 343.0802188
• SMILES: n1(c(nnc1c1ccc(cc1)OCC)SC(F)F)CCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1CCC(=O)O)SC(F)F
• InChI: InChI=1S/C14H15F2N3O3S/c1-2-22-10-5-3-9(4-6-10)12-17-18-14(23-13(15)16)19(12)8-7-11(20)21/h3-6,13H,2,7-8H2,1H3,(H,20,21)
• InChIKey: NLJCAFIBAFOLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(difluoromethyl)sulfanyl]-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-4-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[(difluoromethyl)sulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-yl}propanoic acid
• Synonyms: 3-[3-[(difluoromethyl)thio]-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD07339034
• PubChem SID: 164305920
• PubChem CID: 4962863

CALCULATED PROPERTIES

• Acid pKa: 3.9904351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9091237
• LogD (pH = 7.4): 0.26374388
• Log P: 3.4289243
• Molar Refractivity: 93.6331 cm^3
• Polarizability: 31.422676 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%