NS3623

CAT: 0127-BUP09740-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP09740-01Size:5 mg

Selected

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

Quick Request Actions

CAS Number

343630-41-1

Purity

=95%

Smiles

FC(F)(F)c1cccc(NC(=O)Nc2ccc(Br)cc2-c2nnn[nH]2)c1

Chemical Information

NS-3623

structure in first source

CAS Number	343630-41-1
PubChem CID	9954236
IUPAC Name	1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Molecular Formula	C15H10BrF3N6O
Molecular Weight	427.18
XLogP	3.3
Topological Polar Surface Area	95.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	26
Formal Charge	0
Complexity	496

SMILES

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

InChI

InChI=1S/C15H10BrF3N6O/c16-9-4-5-12(11(7-9)13-22-24-25-23-13)21-14(26)20-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H2,20,21,26)(H,22,23,24,25)

InChIKey

JXPULDIATMTIIN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 343630-41-1

CID: 9954236

Formula: C15H10BrF3N6O

MW: 427.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	427.18
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	426.00516
Monoisotopic Mass	426.00516
Topological Polar Surface Area	95.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	496
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

Catalog	Name
BUP08157-01	NS3694

Catalog	Name
532368	NS3623