Geometry & MOs

Info

ID:	86348
PubChem CID:	49884311
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	478.203862
ΔH_f, kcal/mol:	-48.84
Dipole, Da:	5.25
IP(EA), eV:	-8.44(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethylphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=CC(=C2)C)C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations