ethyl 1-(2-methylphenyl)-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 796805
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(nc(nc1)C(=O)OCC)c1c(cccc1)C
• Canonical SMILES: CCOC(=O)c1ncn(n1)c1ccccc1C
• InChI: InChI=1S/C12H13N3O2/c1-3-17-12(16)11-13-8-15(14-11)10-7-5-4-6-9(10)2/h4-8H,3H2,1-2H3
• InChIKey: GIDGBYYXSWIIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-methylphenyl)-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-methylphenyl)-1,2,4-triazole-3-carboxylate
• Synonyms: Ethyl 1-(o-tolyl)-1H-1,2,4-triazole-3-carboxylate

Database IDs

• CAS Number: 1245646-71-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4983144
• LogD (pH = 7.4): 2.4983144
• Log P: 2.4983144
• Molar Refractivity: 65.0698 cm^3
• Polarizability: 24.5676 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%