Geometry & MOs

Info

ID:	301517
PubChem CID:	123084147
Reduced:	SCl2O2N4H24C26 (1)
Stoich.:	AB2C2D4E24F26 (1)
Weight, g/mol:	479.083031
ΔH_f, kcal/mol:	57.44
Dipole, Da:	7.41
IP(EA), eV:	-8.71(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1Cl)/C=N\N2C(=NN=C2SCC3=CC=CC=C3Cl)CC4=CC=CC=C4)OC

DOS

IR

Vibrations