4-[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)methyl]benzonitrile

• ChemBase ID: 171812
• Molecular Formular: C17H11N5
• Molecular Mass: 285.30274
• Monoisotopic Mass: 285.10144538
• SMILES: c1cc(ccc1C(c1ccc(cc1)C#N)n1cnnc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(n1cnnc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-11-20-21-12-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
• InChIKey: BCTXUGAAOFIJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4-cyanophenyl)(1,2,4-triazol-4-yl)methyl]benzonitrile
• Synonyms: 4,4'-(4H-1,2,4-Triazol-4-ylmethylene)bisbenzonitrile; Iso Letrozole; 4,4'-(4h-1,2,4-triazol-4-ylmethylene)bisbenzonitrile

Database IDs

• CAS Number: 112809-52-6
• PubChem SID: 164227722
• PubChem CID: 14231173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3386815
• LogD (pH = 7.4): 2.338903
• Log P: 2.3389058
• Molar Refractivity: 84.4643 cm^3
• Polarizability: 30.863619 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - I820300

Isoletrozole is an impurity of Letrozole (L330100). Letrozole impurity A as per USP.

REFERENCES

• Fleming, F.F., et al.: J. Med. Chem., 53, 7902 (2010)