Geometry & MOs

Info

ID:	86279
PubChem CID:	49883725
Reduced:	SO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	415.07574
ΔH_f, kcal/mol:	52.41
Dipole, Da:	4.99
IP(EA), eV:	-8.86(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC=CC=C2C#N)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations