4-(4-hydrazinylphenyl)-4H-1,2,4-triazole

• ChemBase ID: 799630
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1ncn(c1)c1ccc(cc1)NN
• Canonical SMILES: NNc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C8H9N5/c9-12-7-1-3-8(4-2-7)13-5-10-11-6-13/h1-6,12H,9H2
• InChIKey: LDKIYTFDNJHIGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydrazinylphenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(4-hydrazinylphenyl)-1,2,4-triazole
• Synonyms: 4-(4-hydrazinylphenyl)-4H-1,2,4-triazole

Database IDs

• CAS Number: 154594-16-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08918539
• LogD (pH = 7.4): 0.16321395
• Log P: 0.16760126
• Molar Refractivity: 63.9293 cm^3
• Polarizability: 19.088108 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%