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DO34 5mg

CAT: 0628-A16878-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A16878-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1848233-58-8

Chemical Information

DO34
CAS Number1848233-58-8
PubChem CID129188708
IUPAC Nametert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-1-carbonyl]piperazine-1-carboxylate
Molecular FormulaC26H28F3N5O4
Molecular Weight531.5
XLogP5.1
Topological Polar Surface Area89.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity810
SMILES
CC(C)(C)OC(=O)N1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)32-13-14-33(20(16-32)15-18-7-5-4-6-8-18)23(35)34-17-22(30-31-34)19-9-11-21(12-10-19)37-26(27,28)29/h4-12,17,20H,13-16H2,1-3H3
InChIKey
CQGMWUWJVBKTRM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DO34
CAS: 1848233-58-8
CID: 129188708
Formula: C26H28F3N5O4
MW: 531.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.5
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass531.20933888
Monoisotopic Mass531.20933888
Topological Polar Surface Area89.8 Ų
Heavy Atom Count38
Formal Charge0
Complexity810
Isotope Atom Count0
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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