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

• ChemBase ID: 253368
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: c1(nnn(c1C)c1cc([N+](=O)[O-])ccc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C10H8N4O4/c1-6-9(10(15)16)11-12-13(6)7-3-2-4-8(5-7)14(17)18/h2-5H,1H3,(H,15,16)
• InChIKey: VKYUNNZXZFGGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040474
• PubChem SID: 164309278
• PubChem CID: 16227787

CALCULATED PROPERTIES

• Acid pKa: 2.8477056
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.738512
• LogD (pH = 7.4): -1.628998
• Log P: 1.8611672
• Molar Refractivity: 62.1353 cm^3
• Polarizability: 22.631853 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%