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4’-Hydroxy Trazodone-d6 Benzyl Ether

CAT: 0572-TRC-H970032-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H970032-10MGSize:10 mg
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CAS Number
1794752-37-6
Synonyms
2-[3-[4-(3-Chloro-4-benzyloxyphenyl)-1-piperazinyl]propyl-d6]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one; 2-[3-[4-(m-Chloro-p-benzyloxyphenyl)-1-piperazinyl]propyl-d6]-s-triazolo[4.3-a]pyridin-3(2H)-one; 4-benzyloxytrazodone-d6;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])(N1CCN(CC1)c2ccc(OCc3ccccc3)c(Cl)c2)C([2H])([2H])C([2H])([2H])N4N=C5C=CC=CN5C4=O
Molecular Formula
C26 2H6 H22 Cl N5 O2
Molecular Weight
484.023
InChI
InChI=1S/C26H28ClN5O2/c27-23-19-22(10-11-24(23)34-20-21-7-2-1-3-8-21)30-17-15-29(16-18-30)12-6-14-32-26(33)31-13-5-4-9-25(31)28-32/h1-5,7-11,13,19H,6,12,14-18,20H2/i6D2,12D2,14D2
Additionnal Information
IUPAC name: 2-[3-[4-(3-chloro-4-phenylmethoxyphenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Shipping Conditions
Room Temperature

Chemical Information

4'-Hydroxy Trazodone-d6 Benzyl Ether
CAS Number1794752-37-6
PubChem CID71749388
IUPAC Name2-[3-[4-(3-chloro-4-phenylmethoxyphenyl)piperazin-1-yl]-1,1,2,2,3,3-hexadeuteriopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Molecular FormulaC26H28ClN5O2
Molecular Weight484.0
XLogP4.3
Topological Polar Surface Area51.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity788
SMILES
[2H]C([2H])(C([2H])([2H])N1CCN(CC1)C2=CC(=C(C=C2)OCC3=CC=CC=C3)Cl)C([2H])([2H])N4C(=O)N5C=CC=CC5=N4
InChI
InChI=1S/C26H28ClN5O2/c27-23-19-22(10-11-24(23)34-20-21-7-2-1-3-8-21)30-17-15-29(16-18-30)12-6-14-32-26(33)31-13-5-4-9-25(31)28-32/h1-5,7-11,13,19H,6,12,14-18,20H2/i6D2,12D2,14D2
InChIKey
ADUPXHNRTCMOBF-HTVUAHEUSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxy Trazodone-d6 Benzyl Ether
CAS: 1794752-37-6
CID: 71749388
Formula: C26H28ClN5O2
MW: 484.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.0
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass483.2308133
Monoisotopic Mass483.2308133
Topological Polar Surface Area51.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity788
Isotope Atom Count6
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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