Geometry & MOs

Info

ID:	141079
PubChem CID:	52814329
Reduced:	BrSN3O3C20H20 (1)
Stoich.:	ABC3D3E20F20 (1)
Weight, g/mol:	468.1399
ΔH_f, kcal/mol:	-38.89
Dipole, Da:	5.08
IP(EA), eV:	-9.54(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-[[1-(4-bromophenyl)-5-cyclopropyltriazole-4-carbonyl]amino]phenyl]methyl-diethylazanium

Drug info:

PubChemData

Smile

C1CC(=NC1)NS(=O)(=O)C2=CC=CC(=C2)NC(=O)[C@H]3C[C@@H]3C4=CC=C(C=C4)Br

DOS

IR

Vibrations