2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl](3,3,3-2H3)propanenitrile

• ChemBase ID: 166382
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c1c(cc(cc1Cn1cncn1)C(C)(C)C#N)C(C)C#N
• Canonical SMILES: N#CC(c1cc(Cn2ncnc2)cc(c1)C(C#N)(C)C)C
• InChI: InChI=1S/C16H17N5/c1-12(7-17)14-4-13(8-21-11-19-10-20-21)5-15(6-14)16(2,3)9-18/h4-6,10-12H,8H2,1-3H3
• InChIKey: LXXANTDQIIXQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl](3,3,3-^2H₃)propanenitrile
• IUPAC Traditional name: 2-[3-(1-cyano-1-methylethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl](3,3,3-^2H₃)propanenitrile
• Synonyms: 2-[3-(1-Cyanoethyl-d3)-5-(1H,1,2,4-triazole-1-ylmethyl)phenyl]-2-methylpropionitrile; α1,α1,α3-Trimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile-d3; α-Desmethyl Anastrozole-d3

Database IDs

• PubChem SID: 162260515
• PubChem CID: 71315714

CALCULATED PROPERTIES

• Acid pKa: 14.478935
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.472218
• LogD (pH = 7.4): 2.4724376
• Log P: 2.4724405
• Molar Refractivity: 92.9719 cm^3
• Polarizability: 30.172276 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290732

A labelled impurity of Anastrozole (A637425) (impurity B).