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

• ChemBase ID: 261879
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: c1(nnn(c1C)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-3-7(11)5-8/h2-5H,1H3,(H,15,16)
• InChIKey: KIIHNAFDWWCCQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02168480
• PubChem SID: 164317789
• PubChem CID: 838346

CALCULATED PROPERTIES

• Acid pKa: 2.8477082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07444947
• LogD (pH = 7.4): -0.9649373
• Log P: 2.5252278
• Molar Refractivity: 59.6154 cm^3
• Polarizability: 22.562212 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.502

Product Information

• Purity: 95%