Geometry & MOs

Info

ID:	301626
PubChem CID:	123089125
Reduced:	SO4N6C22H22 (1)
Stoich.:	AB4C6D22E22 (1)
Weight, g/mol:	439.123359
ΔH_f, kcal/mol:	71.28
Dipole, Da:	9.27
IP(EA), eV:	-9.05(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OCC)[N+](=O)[O-])SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations