1-(4-methylphenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 259768
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(n(nn1)c1ccc(cc1)C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1c(nnn1c1ccc(cc1)C)C(=O)O)C
• InChI: InChI=1S/C13H15N3O2/c1-8(2)12-11(13(17)18)14-15-16(12)10-6-4-9(3)5-7-10/h4-8H,1-3H3,(H,17,18)
• InChIKey: INYMNQBAEUVHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-(4-methylphenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10003277
• PubChem SID: 164315678
• PubChem CID: 24274753

CALCULATED PROPERTIES

• Acid pKa: 2.8374305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7134794
• LogD (pH = 7.4): -0.16893603
• Log P: 3.3220997
• Molar Refractivity: 68.8474 cm^3
• Polarizability: 26.075142 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%