NS5806

CAT: 0127-BUP09741-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09741-02Size:5 mg

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

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CAS Number

426834-69-7

Synonyms

NS-5806

Purity

=95%

Smiles

FC(F)(F)c1cc(NC(=O)Nc2c(Br)cc(Br)cc2-c2nn[nH]n2)cc(c1)C(F)(F)F

Chemical Information

NS5806

CAS Number	426834-69-7
PubChem CID	11642685
IUPAC Name	1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
Molecular Formula	C16H8Br2F6N6O
Molecular Weight	574.07
XLogP	4.8
Topological Polar Surface Area	95.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	619

SMILES

C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=C(C=C2Br)Br)C3=NNN=N3)C(F)(F)F

InChI

InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)

InChIKey

UZWJWROOLOOCPQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 426834-69-7

CID: 11642685

Formula: C16H8Br2F6N6O

MW: 574.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	574.07
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	573.90100
Monoisotopic Mass	571.90305
Topological Polar Surface Area	95.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	619
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