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Anastrozole Diamide

CAT: 0572-TRC-A637315-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A637315-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120512-04-1
Synonyms
1,3-Benzenediacetamide, α1,α1,α3,α3-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-; 1,3-Benzenediacetamide, α,α,α',α'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- (9CI); 2,2’-[5-(1H-1,2,4-Triazol-1-yl)methylbenzene-1,3-diyl]bis(2-methylpropanamide); 2-[3-(2-Amino-1,1-dimethyl-2-oxo-ethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanamide
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC(C)(C(=O)N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C(=O)N
Molecular Formula
C17 H23 N5 O2
Molecular Weight
329.4
InChI
InChI=1S/C17H23N5O2/c1-16(2,14(18)23)12-5-11(8-22-10-20-9-21-22)6-13(7-12)17(3,4)15(19)24/h5-7,9-10H,8H2,1-4H3,(H2,18,23)(H2,19,24)
Additionnal Information
IUPAC name: 2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Anastrozole Diamide
CAS Number120512-04-1
PubChem CID19349405
IUPAC Name2-[3-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanamide
Molecular FormulaC17H23N5O2
Molecular Weight329.4
XLogP0.4
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity457
SMILES
CC(C)(C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C(=O)N)C(=O)N
InChI
InChI=1S/C17H23N5O2/c1-16(2,14(18)23)12-5-11(8-22-10-20-9-21-22)6-13(7-12)17(3,4)15(19)24/h5-7,9-10H,8H2,1-4H3,(H2,18,23)(H2,19,24)
InChIKey
TYBRTLOLPFAUSB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anastrozole Diamide
CAS: 120512-04-1
CID: 19349405
Formula: C17H23N5O2
MW: 329.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight329.4
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass329.18517499
Monoisotopic Mass329.18517499
Topological Polar Surface Area117 Ų
Heavy Atom Count24
Formal Charge0
Complexity457
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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