Geometry & MOs

Info

ID:	86022
PubChem CID:	49881064
Reduced:	SN4O4C21H24 (1)
Stoich.:	AB4C4D21E24 (1)
Weight, g/mol:	452.115441
ΔH_f, kcal/mol:	-68.9
Dipole, Da:	4.08
IP(EA), eV:	-8.94(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NCC2=CC=CO2)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations