Geometry & MOs

Info

ID:	86044
PubChem CID:	49881229
Reduced:	SO2N3H21C24 (1)
Stoich.:	AB2C3D21E24 (1)
Weight, g/mol:	488.05177
ΔH_f, kcal/mol:	51.59
Dipole, Da:	5.77
IP(EA), eV:	-8.85(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-2-[[4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC(C1=CC=CC=C1)SC2=NN=C(N2C3=CC=CC=C3)C4COC5=CC=CC=C5O4

DOS

IR

Vibrations