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

• ChemBase ID: 232043
• Molecular Formular: C11H11N5O4
• Molecular Mass: 277.23614
• Monoisotopic Mass: 277.08110386
• SMILES: n1(c(c(nn1)C(=O)OCC)N)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCOC(=O)c1nnn(c1N)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N5O4/c1-2-20-11(17)9-10(12)15(14-13-9)7-4-3-5-8(6-7)16(18)19/h3-6H,2,12H2,1H3
• InChIKey: SHRPPOXTNGKGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(3-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(3-nitrophenyl)-1,2,3-triazole-4-carboxylate
• Synonyms: 5-Amino-1-(3-nitro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD02157500
• PubChem SID: 164287953
• PubChem CID: 2433117

CALCULATED PROPERTIES

• Acid pKa: 19.462214
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.074672
• LogD (pH = 7.4): 2.074673
• Log P: 2.074673
• Molar Refractivity: 70.457 cm^3
• Polarizability: 25.924688 Å^3
• Polar Surface Area: 128.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.495

Product Information

• Purity: 95%