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

• ChemBase ID: 61892
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: n1(nnc(c1)CC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCc1nnn(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O2/c1-2-8-7-13(12-11-8)9-3-5-10(6-4-9)14(15)16/h3-7H,2H2,1H3
• InChIKey: NSFJULHTFQSZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20921608
• PubChem SID: 162027631
• PubChem CID: 53242307

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4500759
• LogD (pH = 7.4): 2.4500787
• Log P: 2.4500787
• Molar Refractivity: 59.3198 cm^3
• Polarizability: 22.015266 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141 °C; 140-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%