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

• ChemBase ID: 279208
• Molecular Formular: C12H11F2N3O2
• Molecular Mass: 267.2314464
• Monoisotopic Mass: 267.08193305
• SMILES: n1(nnc(c1C(C)C)C(=O)O)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1nnc(c1C(C)C)C(=O)O
• InChI: InChI=1S/C12H11F2N3O2/c1-6(2)11-10(12(18)19)15-16-17(11)9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H,18,19)
• InChIKey: MODDXIFPKJCNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12557702
• PubChem SID: 164335118
• PubChem CID: 43325032

CALCULATED PROPERTIES

• Acid pKa: 2.837129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48521397
• LogD (pH = 7.4): -0.39697745
• Log P: 3.094082
• Molar Refractivity: 64.239 cm^3
• Polarizability: 23.822922 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%