Geometry & MOs

Info

ID:	301401
PubChem CID:	123080688
Reduced:	FSCl2N4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	510.081466
ΔH_f, kcal/mol:	54.88
Dipole, Da:	9.23
IP(EA), eV:	-8.86(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3,5-dichloro-4-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C=CC=C2Cl)F)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations