NS3623   Click here for help

GtoPdb Ligand ID: 7660

Synonyms: NS 3623 | NS-3623
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 95.59
Molecular weight 426.01
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES O=C(Nc1ccc(cc1c1nn[nH]n1)Br)Nc1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(Nc1ccc(cc1c1nn[nH]n1)Br)Nc1cccc(c1)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)
InChI Key JXPULDIATMTIIN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Synonyms Click here for help
NS 3623 | NS-3623
Database Links Click here for help
CAS Registry No. 343630-41-1 (source: Scifinder)
GtoPdb PubChem SID 223365995
PubChem CID 9954236
Search Google for chemical match using the InChIKey JXPULDIATMTIIN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JXPULDIATMTIIN
Search UniChem for chemical match using the InChIKey JXPULDIATMTIIN-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JXPULDIATMTIIN

Product suppliers

View disclaimer

Tocris
NS 3623
Cat. No. 4462