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

• ChemBase ID: 803248
• Molecular Formular: C10H6N4O2
• Molecular Mass: 214.18024
• Monoisotopic Mass: 214.04907545
• SMILES: n1nc([nH]c1c1ccc(cc1)C#N)C(=O)O
• Canonical SMILES: N#Cc1ccc(cc1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C10H6N4O2/c11-5-6-1-3-7(4-2-6)8-12-9(10(15)16)14-13-8/h1-4H,(H,15,16)(H,12,13,14)
• InChIKey: LAJLAGALNZDOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyanophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-cyanophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-(4-CYANOPHENYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1059606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5315282
• LogD (pH = 7.4): -2.3572266
• Log P: 0.81031835
• Molar Refractivity: 66.7856 cm^3
• Polarizability: 20.74932 Å^3
• Polar Surface Area: 102.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%