Geometry & MOs

Info

ID:	86239
PubChem CID:	49883334
Reduced:	SO3N4C15H16 (1)
Stoich.:	AB3C4D15E16 (1)
Weight, g/mol:	437.177313
ΔH_f, kcal/mol:	-24.39
Dipole, Da:	4.01
IP(EA), eV:	-9.06(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[3-(4-ethylphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

Drug info:

PubChemData

Smile

C=CCN1C(=NN=C1SCC(=O)N)C2COC3=CC=CC=C3O2

DOS

IR

Vibrations