1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 253253
• Molecular Formular: C13H8FN3O2S
• Molecular Mass: 289.2849232
• Monoisotopic Mass: 289.03212573
• SMILES: n1c(nn(c1c1sccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1c1cccs1)C(=O)O
• InChI: InChI=1S/C13H8FN3O2S/c14-8-3-5-9(6-4-8)17-12(10-2-1-7-20-10)15-11(16-17)13(18)19/h1-7H,(H,18,19)
• InChIKey: YHEVWNCDSGPELI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-5-thien-2-yl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040407
• PubChem SID: 164309163
• PubChem CID: 16227721

CALCULATED PROPERTIES

• Acid pKa: 2.7565007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74645334
• LogD (pH = 7.4): -0.12094425
• Log P: 3.4331644
• Molar Refractivity: 82.7188 cm^3
• Polarizability: 27.532076 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 4.253

Product Information

• Purity: 95%