Geometry & MOs

Info

ID:	86045
PubChem CID:	49881258
Reduced:	BrSO3N4C21H21 (1)
Stoich.:	ABC3D4E21F21 (1)
Weight, g/mol:	465.94967
ΔH_f, kcal/mol:	-28.88
Dipole, Da:	5.16
IP(EA), eV:	-8.9(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine;dibromide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)Br)SC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations