5-tert-butyl-1-(2-chloro-4-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 282870
• Molecular Formular: C13H13ClFN3O2
• Molecular Mass: 297.7126232
• Monoisotopic Mass: 297.06803257
• SMILES: n1(nnc(c1C(C)(C)C)C(=O)O)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)n1nnc(c1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C13H13ClFN3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-5-4-7(15)6-8(9)14/h4-6H,1-3H3,(H,19,20)
• InChIKey: TVGXSIJIAOFOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13654587
• PubChem SID: 180668401
• PubChem CID: 43325103

CALCULATED PROPERTIES

• Acid pKa: 2.8321772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3202435
• LogD (pH = 7.4): 0.44195214
• Log P: 3.9334257
• Molar Refractivity: 73.2255 cm^3
• Polarizability: 27.816536 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.979

Product Information

• Purity: 95%