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

• ChemBase ID: 272525
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: c1(nnn(c1C)c1ccc(OC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)n1nnc(c1C)C(=O)O)C
• InChI: InChI=1S/C13H15N3O3/c1-8(2)19-11-6-4-10(5-7-11)16-9(3)12(13(17)18)14-15-16/h4-8H,1-3H3,(H,17,18)
• InChIKey: WZGFDGKKMZQMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12739199
• PubChem SID: 164328435
• PubChem CID: 43142074

CALCULATED PROPERTIES

• Acid pKa: 2.8477128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06277885
• LogD (pH = 7.4): -0.9532699
• Log P: 2.5368948
• Molar Refractivity: 70.4412 cm^3
• Polarizability: 26.847517 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.63

Product Information

• Purity: 95%