NS-3736

CAT: 0013-GTR19210470-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19210470-02Size:50 mg

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Description

NS-3736

CAS Number

265646-94-4

Field of Research

Pharmacology & Drug Discovery

Smiles

N (C (NC1=CC (C (F) (F) F) =C (Cl) C=C1) =O) C2=C (C=C (Br) C=C2) C=3NN=NN3

Molecular Formula

C15H9BrClF3N6O

Molecular Weight

461.62

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Unii-4P8laf78C2

CAS Number	265646-94-4
PubChem CID	10161765
IUPAC Name	1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
Molecular Formula	C15H9BrClF3N6O
Molecular Weight	461.62
XLogP	3.9
Topological Polar Surface Area	95.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	27
Formal Charge	0
Complexity	530

SMILES

C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Br)C3=NNN=N3)C(F)(F)F)Cl

InChI

InChI=1S/C15H9BrClF3N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26)

InChIKey

PTWUMGQRIORASC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 265646-94-4

CID: 10161765

Formula: C15H9BrClF3N6O

MW: 461.62

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	461.62
XLogP3	3.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	459.96618
Monoisotopic Mass	459.96618
Topological Polar Surface Area	95.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	530
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

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