5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 40232
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: c1(nn(c(n1)C)c1ccc(cc1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1nc(nc1C)C(=O)O
• InChI: InChI=1S/C10H8N4O4/c1-6-11-9(10(15)16)12-13(6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,15,16)
• InChIKey: AGPQLGNAAHYBPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Methyl-1-(4-nitrophenyl)-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 1025-88-3
• MDL Number: MFCD00173063
• PubChem SID: 162044995
• PubChem CID: 2768762

CALCULATED PROPERTIES

• Acid pKa: 2.776251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9169043
• LogD (pH = 7.4): -1.7939847
• Log P: 1.7591164
• Molar Refractivity: 62.2763 cm^3
• Polarizability: 22.631788 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205 °C; 203-205°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%