Geometry & MOs

Info

ID:	301627
PubChem CID:	123089154
Reduced:	ClOSN5C22H22 (1)
Stoich.:	ABCD5E22F22 (1)
Weight, g/mol:	450.14741
ΔH_f, kcal/mol:	91.72
Dipole, Da:	5.87
IP(EA), eV:	-8.89(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC(C)C)Cl)SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations