Geometry & MOs

Info

ID:	301663
PubChem CID:	123090344
Reduced:	OSCl2N4C21H22 (1)
Stoich.:	ABC2D4E21F22 (1)
Weight, g/mol:	485.120772
ΔH_f, kcal/mol:	57.72
Dipole, Da:	6.16
IP(EA), eV:	-8.68(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(1-ethylindol-3-yl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OC)SCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations