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L-838417

CAT: 0572-TRC-L838417-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-L838417-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
286456-42-6
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F
Molecular Formula
C19 H19 F2 N7 O
Molecular Weight
399.4
InChI
InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
Additionnal Information
IUPAC name: 7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-1,2,4-triazolo(4,3-b)pyridazine
CAS Number286456-42-6
PubChem CID9908880
IUPAC Name7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine
Molecular FormulaC19H19F2N7O
Molecular Weight399.4
XLogP3.2
Topological Polar Surface Area83
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity565
SMILES
CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F
InChI
InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
InChIKey
BQDUNOMMYOKHEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-1,2,4-triazolo(4,3-b)pyridazine
CAS: 286456-42-6
CID: 9908880
Formula: C19H19F2N7O
MW: 399.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass399.16191458
Monoisotopic Mass399.16191458
Topological Polar Surface Area83 Ų
Heavy Atom Count29
Formal Charge0
Complexity565
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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