Geometry & MOs

Info

ID:	301539
PubChem CID:	123084781
Reduced:	ClFOSN4C21H22 (1)
Stoich.:	ABCDE4F21G22 (1)
Weight, g/mol:	507.114331
ΔH_f, kcal/mol:	17.54
Dipole, Da:	7.05
IP(EA), eV:	-8.52(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxy-5-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCC)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations