5-(1-benzyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 799413
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: n1nc([nH]c1c1cnn(c1)Cc1ccccc1)N
• Canonical SMILES: Nc1nnc([nH]1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C12H12N6/c13-12-15-11(16-17-12)10-6-14-18(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H3,13,15,16,17)
• InChIKey: BATOCYZHLZGEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(1-benzylpyrazol-4-yl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(1-benzyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-amine

CALCULATED PROPERTIES

• Acid pKa: 9.941204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.92563665
• LogD (pH = 7.4): 0.9256396
• Log P: 0.9267516
• Molar Refractivity: 92.0203 cm^3
• Polarizability: 25.835323 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%