Geometry & MOs

Info

ID:	301449
PubChem CID:	123080817
Reduced:	ClSF3N4H20C25 (1)
Stoich.:	ABC3D4E20F25 (1)
Weight, g/mol:	520.169975
ΔH_f, kcal/mol:	-16.46
Dipole, Da:	4.22
IP(EA), eV:	-8.94(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]-1-(2,4-diethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2/N=C\C3=CC=C(C=C3)C(F)(F)F)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations