ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate

• ChemBase ID: 245597
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nn(cn1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn(n1)c1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-2-16-11(15)10-12-8-14(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
• InChIKey: XBTNIWJUEHOJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-phenyl-1,2,4-triazole-3-carboxylate
• Synonyms: ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate

Database IDs

• MDL Number: MFCD03837854
• PubChem SID: 164301507
• PubChem CID: 6621748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9985074
• LogD (pH = 7.4): 1.9985076
• Log P: 1.9985076
• Molar Refractivity: 60.0286 cm^3
• Polarizability: 22.805614 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%