1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 31249
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(nnn(c1C)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
• InChIKey: GLIXWOIQQBKVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02168477
• PubChem SID: 160994556
• PubChem CID: 4979941

CALCULATED PROPERTIES

• Acid pKa: 2.8477128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.074445784
• LogD (pH = 7.4): -0.964937
• Log P: 2.5252278
• Molar Refractivity: 59.6154 cm^3
• Polarizability: 22.551659 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.368

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%