ethyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 280070
• Molecular Formular: C12H12N4O4
• Molecular Mass: 276.24808
• Monoisotopic Mass: 276.08585488
• SMILES: c1(nnn(c1C)c1ccc([N+](=O)[O-])cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnn(c1C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O4/c1-3-20-12(17)11-8(2)15(14-13-11)9-4-6-10(7-5-9)16(18)19/h4-7H,3H2,1-2H3
• InChIKey: MWCUXTSZLSCUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02157499
• PubChem SID: 180665601
• PubChem CID: 704044

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3638692
• LogD (pH = 7.4): 2.3638692
• Log P: 2.3638692
• Molar Refractivity: 71.653 cm^3
• Polarizability: 26.514381 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%