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

• ChemBase ID: 250709
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: c1(nn(c(n1)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1nc(n(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
• InChIKey: IOKWGFCAXYAKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00172410
• PubChem SID: 164306619
• PubChem CID: 3581337

CALCULATED PROPERTIES

• Acid pKa: 2.7762508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7258251
• LogD (pH = 7.4): -1.6029068
• Log P: 1.9501941
• Molar Refractivity: 55.168 cm^3
• Polarizability: 20.387627 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.541

Product Information

• Purity: 95%