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

• ChemBase ID: 31248
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: c1(nnn(c1C)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,15,16)
• InChIKey: GMCAEMVOKZCERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxyphenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(3-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid; 1-(3-Methoxy-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07397772
• PubChem SID: 160994555
• PubChem CID: 6494330

CALCULATED PROPERTIES

• Acid pKa: 2.8477044
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8361685
• LogD (pH = 7.4): -1.7266536
• Log P: 1.7635118
• Molar Refractivity: 61.2738 cm^3
• Polarizability: 23.1854 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%