Geometry & MOs

Info

ID:	54389
PubChem CID:	17137175
Reduced:	OSN3C18H19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	412.156912
ΔH_f, kcal/mol:	49.59
Dipole, Da:	5.55
IP(EA), eV:	-8.62(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,3-dimethoxyphenyl)methyl]-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=CC=C(C=C3)OC

DOS

IR

Vibrations