Geometry & MOs

Info

ID:	86335
PubChem CID:	49884158
Reduced:	SO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	498.193691
ΔH_f, kcal/mol:	-49.4
Dipole, Da:	1.92
IP(EA), eV:	-8.86(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations