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

• ChemBase ID: 797118
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(nc1)C(=O)O)c1cc(ccc1)C(C)C
• Canonical SMILES: CC(c1cccc(c1)n1cnc(n1)C(=O)O)C
• InChI: InChI=1S/C12H13N3O2/c1-8(2)9-4-3-5-10(6-9)15-7-13-11(14-15)12(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: QWUHADQCUIKMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1245648-30-9

CALCULATED PROPERTIES

• Acid pKa: 2.7654371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.113198526
• LogD (pH = 7.4): -0.76015806
• Log P: 2.793334
• Molar Refractivity: 64.7017 cm^3
• Polarizability: 24.315678 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%