Geometry & MOs

Info

ID:	301625
PubChem CID:	123089089
Reduced:	ClOSN5H22C26 (1)
Stoich.:	ABCD5E22F26 (1)
Weight, g/mol:	466.142324
ΔH_f, kcal/mol:	131.25
Dipole, Da:	3.58
IP(EA), eV:	-9.05(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=CC=C2)OCC3=CC=C(C=C3)Cl)SCC4=CC=C(C=C4)C#N

DOS

IR

Vibrations