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

• ChemBase ID: 44066
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(nnn(c1C)Cc1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C12H13N3O2/c1-8-3-5-10(6-4-8)7-15-9(2)11(12(16)17)13-14-15/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: FIXFBBYSBPUJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-Methyl-1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10758097
• PubChem SID: 162048829
• PubChem CID: 25918893

CALCULATED PROPERTIES

• Acid pKa: 2.854853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09260797
• LogD (pH = 7.4): -0.9884575
• Log P: 2.5011191
• Molar Refractivity: 75.0061 cm^3
• Polarizability: 23.505625 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 °C; 199°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%