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Letrozole di-Amide

CAT: 0572-TRC-L330065-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L330065-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2170106-13-3
Synonyms
4-[(4-Carbamoylphenyl)-(1,2,4-triazol-1-yl)methyl]benzamide; 4,4'-(1H-1,2,4-Triazol-1-ylmethylene)dibenzamide; Letrozole di-Amide
Hazard Statement
Suspected of causing cancer
Purity
>95% (HPLC)
Smiles
NC(=O)c1ccc(cc1)C(c2ccc(cc2)C(=O)N)n3cncn3
Molecular Formula
C17 H15 N5 O2
Molecular Weight
321.333
InChI
InChI=1S/C17H15N5O2/c18-16(23)13-5-1-11(2-6-13)15(22-10-20-9-21-22)12-3-7-14(8-4-12)17(19)24/h1-10,15H,(H2,18,23)(H2,19,24)
Additionnal Information
IUPAC name: 4-[(4-carbamoylphenyl)-(1,2,4-triazol-1-yl)methyl]benzamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Letrozole di-Amide
CAS Number2170106-13-3
PubChem CID169442884
IUPAC Name4-[(4-carbamoylphenyl)-(1,2,4-triazol-1-yl)methyl]benzamide
Molecular FormulaC17H15N5O2
Molecular Weight321.33
XLogP1
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity422
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)C(=O)N)N3C=NC=N3)C(=O)N
InChI
InChI=1S/C17H15N5O2/c18-16(23)13-5-1-11(2-6-13)15(22-10-20-9-21-22)12-3-7-14(8-4-12)17(19)24/h1-10,15H,(H2,18,23)(H2,19,24)
InChIKey
WATKQRNAWAJRLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Letrozole di-Amide
CAS: 2170106-13-3
CID: 169442884
Formula: C17H15N5O2
MW: 321.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.33
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass321.12257474
Monoisotopic Mass321.12257474
Topological Polar Surface Area117 Ų
Heavy Atom Count24
Formal Charge0
Complexity422
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

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