1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 176466
• Molecular Formular: C10H8N6
• Molecular Mass: 212.21072
• Monoisotopic Mass: 212.08104429
• SMILES: n1cn(nc1)c1cc(ccc1)n1cncn1
• Canonical SMILES: c1cc(cc(c1)n1ncnc1)n1ncnc1
• InChI: InChI=1S/C10H8N6/c1-2-9(15-7-11-5-13-15)4-10(3-1)16-8-12-6-14-16/h1-8H
• InChIKey: WXNXRKYXCCDJHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[3-(1,2,4-triazol-1-yl)phenyl]-1,2,4-triazole
• Synonyms: 1,1'-(1,3-Phenylene)di-1H-1,2,4-triazole; 1,1'-(1,3-Phenylene)bis-1H-1,2,4-triazole

Database IDs

• CAS Number: 514222-44-7
• PubChem SID: 164232376
• PubChem CID: 68169234

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7716481
• LogD (pH = 7.4): 0.7718411
• Log P: 0.77184355
• Molar Refractivity: 61.1296 cm^3
• Polarizability: 22.711788 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319830

Fluconazole (F421000) impurity.

REFERENCES

• Bauer, M., et al.: Eur. J. Pharma. Sci., 6, 331 (1998)
• Dongre, V., et al.: J. Pharma. Biomed. Anal., 42, 334 (1998)