Insecticidal agent 364

CAT: 0127-BUP06534-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06534-02Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

556055-08-4

Purity

=98%

Smiles

S(CC(=O)C=1C=C2C(=CC1)OCCO2)C=3N(C(=NN3)C=4C=CN=CC4)C5=CC=CC=C5

Chemical Information

Insecticidal agent 364

CAS Number	556055-08-4
PubChem CID	4783347
IUPAC Name	1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Molecular Formula	C23H18N4O3S
Molecular Weight	430.5
XLogP	3.6
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	31
Formal Charge	0
Complexity	599

SMILES

C1COC2=C(O1)C=CC(=C2)C(=O)CSC3=NN=C(N3C4=CC=CC=C4)C5=CC=NC=C5

InChI

InChI=1S/C23H18N4O3S/c28-19(17-6-7-20-21(14-17)30-13-12-29-20)15-31-23-26-25-22(16-8-10-24-11-9-16)27(23)18-4-2-1-3-5-18/h1-11,14H,12-13,15H2

InChIKey

OIMPJDPLMOKBGE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 556055-08-4

CID: 4783347

Formula: C23H18N4O3S

MW: 430.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	430.5
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	430.10996162
Monoisotopic Mass	430.10996162
Topological Polar Surface Area	104 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	599
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes