Geometry & MOs

Info

ID:	301613
PubChem CID:	123087813
Reduced:	OSCl2N4H22C24 (1)
Stoich.:	ABC2D4E22F24 (1)
Weight, g/mol:	505.230017
ΔH_f, kcal/mol:	79.68
Dipole, Da:	6.79
IP(EA), eV:	-8.68(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-ethyl-4-[(Z)-[3-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-yl]iminomethyl]aniline

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Cl)OC(C)C)Cl)SCC3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations