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PAL-4

CAT: 0931-T9733-08Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0931-T9733-08Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2609594-35-4
Target
Others, Epoxide Hydrolase
Related Pathways
Metabolism, Others
Purity
0.9981
Bioactivity
PAL-4 stimulates the activity of LYPLAL1, a poorly characterized serine hydrolase with complex genetic links to human metabolic traits.
Smiles
S(=O)(=O)(N1N=C(SCC2=CC=C(Cl)C=C2)N=C1N)C=3C=C4C(=CC3)OCC4
Molecular Formula
C17H15ClN4O3S2
Molecular Weight
422.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-[(4-Chlorophenyl)methylsulfanyl]-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,2,4-triazol-3-amine
CAS Number2609594-35-4
PubChem CID146020332
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,2,4-triazol-3-amine
Molecular FormulaC17H15ClN4O3S2
Molecular Weight422.9
XLogP4.4
Topological Polar Surface Area134
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity612
SMILES
C1COC2=C1C=C(C=C2)S(=O)(=O)N3C(=NC(=N3)SCC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C17H15ClN4O3S2/c18-13-3-1-11(2-4-13)10-26-17-20-16(19)22(21-17)27(23,24)14-5-6-15-12(9-14)7-8-25-15/h1-6,9H,7-8,10H2,(H2,19,20,21)
InChIKey
YDRIWANEBBWTMK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-[(4-Chlorophenyl)methylsulfanyl]-2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,2,4-triazol-3-amine
CAS: 2609594-35-4
CID: 146020332
Formula: C17H15ClN4O3S2
MW: 422.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.9
XLogP34.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass422.0274104
Monoisotopic Mass422.0274104
Topological Polar Surface Area134 Ų
Heavy Atom Count27
Formal Charge0
Complexity612
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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