Geometry & MOs

Info

ID:	301335
PubChem CID:	123080392
Reduced:	SCl2N4H16C18 (1)
Stoich.:	AB2C4D16E18 (1)
Weight, g/mol:	414.12811
ΔH_f, kcal/mol:	108.28
Dipole, Da:	6.22
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-ethyl-1,2,4-triazol-4-yl]-1-(2-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations