Geometry & MOs

Info

ID:	301659
PubChem CID:	123090213
Reduced:	SCl2O4N5C22H23 (1)
Stoich.:	AB2C4D5E22F23 (1)
Weight, g/mol:	509.069131
ΔH_f, kcal/mol:	22.34
Dipole, Da:	11.82
IP(EA), eV:	-8.79(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3,4-dimethoxy-5-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OCC)[N+](=O)[O-])SCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations