Geometry & MOs

Info

ID:	301628
PubChem CID:	123089158
Reduced:	SO3N6C22H22 (1)
Stoich.:	AB3C6D22E22 (1)
Weight, g/mol:	419.177982
ΔH_f, kcal/mol:	108.23
Dipole, Da:	10.33
IP(EA), eV:	-8.96(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-(3-butoxyphenyl)methylideneamino]-5-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)C#N)CC)[N+](=O)[O-]

DOS

IR

Vibrations