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Letrozole-d4 (major)

CAT: 0572-TRC-L330102-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L330102-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1133712-96-5
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;
Hazard Statement
Suspected of causing cancer
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(C(c2ccc(cc2)C#N)n3cncn3)c([2H])c([2H])c1C#N
Molecular Formula
C17D4H7N5
Molecular Weight
289.33
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/i1D,2D,5D,6D
Additionnal Information
IUPAC name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]-2,3,5,6-tetradeuterio-benzonitrile
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Letrozole-d4
CAS Number1133712-96-5
PubChem CID25235893
IUPAC Name4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]-2,3,5,6-tetradeuteriobenzonitrile
Molecular FormulaC17H11N5
Molecular Weight289.33
XLogP2.7
Topological Polar Surface Area78.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity420
SMILES
[2H]C1=C(C(=C(C(=C1C#N)[2H])[2H])C(C2=CC=C(C=C2)C#N)N3C=NC=N3)[2H]
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/i1D,2D,5D,6D
InChIKey
HPJKCIUCZWXJDR-NMRLXUNGSA-N
Chemical Structure
2D Structure
2D structure of Letrozole-d4
CAS: 1133712-96-5
CID: 25235893
Formula: C17H11N5
MW: 289.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.33
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass289.12655236
Monoisotopic Mass289.12655236
Topological Polar Surface Area78.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity420
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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