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Isoanastrozole

CAT: 0572-TRC-I780025-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I780025-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120511-92-4
Synonyms
α1,α1,α3,α3-Tetramethyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3-benzenediacetonitrile; 1,3-Benzenediacetonitrile, α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4-ylmethyl)- (9CI); α1,α1,α3,α3-Tetramethyl-5-(4H-1,2,4-triazol-4-ylmethyl)-1,3-benzenediacetonitrile; 2,2'-[5-(4H-1,2,4-Triazol-4-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile); 2,2'-[5-(4H-1,2,4-Triazol-4-ylmethyl)benzene-1,3-diyl]bis(2-methylpropanenitrile) (Isoanastrozole); Isoanastrozole; Anastrozole Impurity G
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)(C#N)c1cc(Cn2cnnc2)cc(c1)C(C)(C)C#N
Molecular Formula
C17 H19 N5
Molecular Weight
293.37
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-11-20-21-12-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
Additionnal Information
IUPAC name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-(3-(1-cyano-1-methylethyl)-5-((4H-1,2,4-triazol-4-yl)methyl)phenyl)-2-methylpropanenitrile
CAS Number120511-92-4
PubChem CID23046242
IUPAC Name2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile
Molecular FormulaC17H19N5
Molecular Weight293.4
XLogP2.2
Topological Polar Surface Area78.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity450
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NN=C2)C(C)(C)C#N
InChI
InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-11-20-21-12-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
InChIKey
UHMBCUNKPNNBSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-(1-cyano-1-methylethyl)-5-((4H-1,2,4-triazol-4-yl)methyl)phenyl)-2-methylpropanenitrile
CAS: 120511-92-4
CID: 23046242
Formula: C17H19N5
MW: 293.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.4
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass293.16404563
Monoisotopic Mass293.16404563
Topological Polar Surface Area78.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
452510-01Isoanastrozole
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452512-01Isoanastrozole Monoamide

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