2-[2-(dimethyl-4H-1,2,4-triazol-4-yl)phenoxy]acetic acid

• ChemBase ID: 50932
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(nnc1C)C)c1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1n1c(C)nnc1C
• InChI: InChI=1S/C12H13N3O3/c1-8-13-14-9(2)15(8)10-5-3-4-6-11(10)18-7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: WJEXRMNIYGGDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethyl-4H-1,2,4-triazol-4-yl)phenoxy]acetic acid
• IUPAC Traditional name: 2-(dimethyl-1,2,4-triazol-4-yl)phenoxyacetic acid
• Synonyms: [2-(3,5-Dimethyl-[1,2,4]triazol-4-yl)-phenoxy]-acetic acid

Database IDs

• MDL Number: MFCD11982861
• PubChem SID: 162055695
• PubChem CID: 45917940

CALCULATED PROPERTIES

• Polarizability: 24.966757 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.860744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0450184
• LogD (pH = 7.4): -3.6112933
• Log P: -0.7190755
• Molar Refractivity: 75.6518 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false