Geometry & MOs

Info

ID:	51587
PubChem CID:	12014283
Reduced:	BrSN3O3H10C12 (1)
Stoich.:	ABC3D3E10F12 (1)
Weight, g/mol:	260.036797
ΔH_f, kcal/mol:	6.74
Dipole, Da:	6.99
IP(EA), eV:	-9.73(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepine-6,8-dione

Drug info:

PubChemData

Smile

CC1=C(C(=O)N=C(N1)SCC2=CC=C(C=C2)[N+](=O)[O-])Br

DOS

IR

Vibrations