5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 257534
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: c1(nn(c(n1)C)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c1-6-15-9(10(18)19)16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19)
• InChIKey: KYNHXXIWJLMWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00172392
• PubChem SID: 164313444
• PubChem CID: 3516650

CALCULATED PROPERTIES

• Acid pKa: 2.7762487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0055278786
• LogD (pH = 7.4): -0.8715537
• Log P: 2.6815472
• Molar Refractivity: 60.9253 cm^3
• Polarizability: 21.938177 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.3

Product Information

• Purity: 95%