Geometry & MOs

Info

ID:	54395
PubChem CID:	17137248
Reduced:	SN3C20H23 (1)
Stoich.:	AB3C20D23 (1)
Weight, g/mol:	426.172562
ΔH_f, kcal/mol:	64.69
Dipole, Da:	6.92
IP(EA), eV:	-8.67(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCC1=NN=C(N1C2=CC=CC=C2)SCC3=C(C=C(C=C3C)C)C

DOS

IR

Vibrations