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

• ChemBase ID: 266906
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(nn(c(n1)C)c1c(C(C)C)cccc1)C(=O)O
• Canonical SMILES: CC(c1ccccc1n1nc(nc1C)C(=O)O)C
• InChI: InChI=1S/C13H15N3O2/c1-8(2)10-6-4-5-7-11(10)16-9(3)14-12(15-16)13(17)18/h4-8H,1-3H3,(H,17,18)
• InChIKey: OGFQDTKKGMBXQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[2-(propan-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-isopropylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-methyl-1-[2-(propan-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12106444
• PubChem SID: 164322816
• PubChem CID: 43652232

CALCULATED PROPERTIES

• Acid pKa: 2.7761884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3551643
• LogD (pH = 7.4): -0.5219022
• Log P: 3.0312004
• Molar Refractivity: 69.1424 cm^3
• Polarizability: 26.076115 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.1

Product Information

• Purity: 95%