ethyl 2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetate

• ChemBase ID: 297534
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1ccc(cc1)c1n[nH]c(n1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)
• InChIKey: RTCNTPZLDKLUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]acetate
• Synonyms: [3-(4-Pyridyl)-1H-1,2,4-triazol-5-yl]acetic acid ethyl ester; Ethyl [3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]acetate; 3-(4-吡啶)-1H-1,2,4-三唑-5-基 乙酸乙酯

Database IDs

• MDL Number: MFCD08064229
• PubChem SID: 180683065
• PubChem CID: 1483530

CALCULATED PROPERTIES

• Acid pKa: 7.034248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2219387
• LogD (pH = 7.4): 0.7413724
• Log P: 1.2352713
• Molar Refractivity: 72.4762 cm^3
• Polarizability: 23.78121 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%