ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 244289
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1c(n[nH]c1C(c1ccccc1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc([nH]n1)C(c1ccccc1)O
• InChI: InChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15)
• InChIKey: VNEPAABHYGJRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
• Synonyms: ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate

Database IDs

• MDL Number: MFCD19141573
• PubChem SID: 164300199
• PubChem CID: 55184919

CALCULATED PROPERTIES

• Acid pKa: 6.3733892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5943916
• LogD (pH = 7.4): 0.6952624
• Log P: 1.6473148
• Molar Refractivity: 65.8551 cm^3
• Polarizability: 24.62803 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.286

Product Information

• Purity: 95%