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

• ChemBase ID: 237942
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: c1(nnn(c1)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H8FN3O2/c11-8-3-1-2-7(4-8)5-14-6-9(10(15)16)12-13-14/h1-4,6H,5H2,(H,15,16)
• InChIKey: LSDGCYGSFJXEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16674246
• PubChem SID: 164293852
• PubChem CID: 49814354

CALCULATED PROPERTIES

• Acid pKa: 3.0239549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51004094
• LogD (pH = 7.4): -1.5408652
• Log P: 1.9308383
• Molar Refractivity: 65.0316 cm^3
• Polarizability: 19.764427 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%