4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl](2H4)benzonitrile

• ChemBase ID: 172201
• Molecular Formular: C17H11N5
• Molecular Mass: 285.30274
• Monoisotopic Mass: 285.10144538
• SMILES: c1cc(ccc1C(c1ccc(cc1)C#N)n1cncn1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
• InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl](^2H₄)benzonitrile
• IUPAC Traditional name: 4-[(4-cyanophenyl)(1,2,4-triazol-1-yl)methyl](^2H₄)benzonitrile
• Synonyms: 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)bisbenzonitrile-d4; 4-[1-(4-Cyanophenyl)-1-(1,2,4-triazol-1-yl)methyl]benzonitrile-d4; CGS 20267-d4; Femara-d4; Lerozole-d4; Letrazole-d4; Letrozole-d4

Database IDs

• PubChem SID: 164228111
• PubChem CID: 25235893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9353042
• LogD (pH = 7.4): 2.9354897
• Log P: 2.9354918
• Molar Refractivity: 94.4741 cm^3
• Polarizability: 30.874647 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 180-182°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L330102

A deuterated version of Letrozole, a nonsteroidal aromatase inhibitor structurally related to Fadrozole.The current lot is 84% d4, 16% d3, no detectable d2, d1 or d0.

REFERENCES

• Bhatnagar, A.S., et al: J. Steroid Biochem. Mol. Biol., 37, 1021 (1990)
• Pfister, C.U., et al.: J. Pharm. Sci., 83, 520 (1990)
• Lipton, A., et al.: Cancer, 75, 2132 (1990)