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

• ChemBase ID: 256138
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(c(n(nn1)c1ccc(cc1)F)C(C)C)C(=O)O
• Canonical SMILES: CC(c1c(nnn1c1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C12H12FN3O2/c1-7(2)11-10(12(17)18)14-15-16(11)9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,17,18)
• InChIKey: DDNJDQLCHCEWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10003265
• PubChem SID: 164312048
• PubChem CID: 24274741

CALCULATED PROPERTIES

• Acid pKa: 2.8374302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3427598
• LogD (pH = 7.4): -0.5396555
• Log P: 2.9513803
• Molar Refractivity: 64.0226 cm^3
• Polarizability: 24.034393 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.06

Product Information

• Purity: 95%