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

• ChemBase ID: 803229
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1nc([nH]c1C(C)C)C(=O)O
• Canonical SMILES: CC(c1nnc([nH]1)C(=O)O)C
• InChI: InChI=1S/C6H9N3O2/c1-3(2)4-7-5(6(10)11)9-8-4/h3H,1-2H3,(H,10,11)(H,7,8,9)
• InChIKey: WYWIXTIVRZBQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-(PROPAN-2-YL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1647356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0603728
• LogD (pH = 7.4): -3.100455
• Log P: 0.12064364
• Molar Refractivity: 39.6045 cm^3
• Polarizability: 14.171579 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%