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

• ChemBase ID: 44072
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: c1(nnn(c1C)Cc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: LCBARIFHCDTSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10758098
• PubChem SID: 162048835
• PubChem CID: 25918889

CALCULATED PROPERTIES

• Acid pKa: 2.854853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0019847057
• LogD (pH = 7.4): -0.89783424
• Log P: 2.5917423
• Molar Refractivity: 74.7697 cm^3
• Polarizability: 23.672506 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 °C; 202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%