Geometry & MOs

Info

ID:	301537
PubChem CID:	123084673
Reduced:	FSCl2O2N4C21H21 (1)
Stoich.:	ABC2D2E4F21G21 (1)
Weight, g/mol:	451.98734
ΔH_f, kcal/mol:	-19.15
Dipole, Da:	8.7
IP(EA), eV:	-8.74(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromophenyl)-N-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Cl)OC)OCC)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations