4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid

• ChemBase ID: 278211
• Molecular Formular: C10H8N4O4
• Molecular Mass: 248.19492
• Monoisotopic Mass: 248.05455476
• SMILES: c1(ncn(n1)Cc1ccc(C(=O)O)cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncn(n1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H8N4O4/c15-9(16)8-3-1-7(2-4-8)5-13-6-11-10(12-13)14(17)18/h1-4,6H,5H2,(H,15,16)
• InChIKey: PIXUDTSYBZWQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzoic acid
• Synonyms: 4-[(3-nitro-1H-1,2,4-triazol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD01114882
• PubChem SID: 164334121
• PubChem CID: 931157

CALCULATED PROPERTIES

• Acid pKa: 4.1163454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.31725985
• LogD (pH = 7.4): -1.3731803
• Log P: 1.7154125
• Molar Refractivity: 73.275 cm^3
• Polarizability: 22.017412 Å^3
• Polar Surface Area: 113.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%