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

• ChemBase ID: 160612
• Molecular Formular: C30H31N9
• Molecular Mass: 517.62744
• Monoisotopic Mass: 517.27024204
• SMILES: c1c(cc(cc1Cn1ncnc1)CC(c1cc(cc(c1)Cn1ncnc1)C(C)(C)C#N)(C)C#N)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cc(Cn2cncn2)cc(c1)C(C#N)(C)C)(Cc1cc(Cn2cncn2)cc(c1)C(C#N)(C)C)C
• InChI: InChI=1S/C30H31N9/c1-28(2,15-31)25-7-22(6-23(8-25)13-38-20-34-18-36-38)12-30(5,17-33)27-10-24(14-39-21-35-19-37-39)9-26(11-27)29(3,4)16-32/h6-11,18-21H,12-14H2,1-5H3
• InChIKey: XOBTYKNGXUMRQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-(^2H₃)methylpropanenitrile
• IUPAC Traditional name: 2,3-bis[3-(1-cyano-1-methylethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-(^2H₃)methylpropanenitrile
• Synonyms: 2,3-Bis[3-(1-cyano-1-(methyl-d3)ethyl)-5-(1H,1,2,3-triazole-1-ylmethyl)phenyl]-2-methylpropionitrile; Anastrozole-d3 Dimer Impurity

Database IDs

• CAS Number: 1329809-14-4
• PubChem SID: 162254747
• PubChem CID: 71313397

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.866894
• LogD (pH = 7.4): 4.867333
• Log P: 4.8673387
• Molar Refractivity: 174.2214 cm^3
• Polarizability: 56.09005 Å^3
• Polar Surface Area: 132.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A637442

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