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SecinH3

CAT: 0127-BUP03004-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03004-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
853625-60-2
Purity
=95%
Smiles
COc1nc(-c2ccc3OCOc3c2)n(n1)-c1ccc(NC(=O)CSc2ccccc2)cc1

Chemical Information

SecinH3

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)acetamide is a member of triazoles.

CAS Number853625-60-2
PubChem CID1029232
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
Molecular FormulaC24H20N4O4S
Molecular Weight460.5
XLogP4.9
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity644
SMILES
COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5
InChI
InChI=1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)
InChIKey
QPGYAMIHXLCFTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SecinH3
CAS: 853625-60-2
CID: 1029232
Formula: C24H20N4O4S
MW: 460.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass460.12052631
Monoisotopic Mass460.12052631
Topological Polar Surface Area113 Ų
Heavy Atom Count33
Formal Charge0
Complexity644
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

Alternative Products

CatalogName
B7207-25SecinH3
A16319-5SecinH3 5mg

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