Geometry & MOs

Info

ID:	301350
PubChem CID:	123080490
Reduced:	ClSO4N5C25H30 (1)
Stoich.:	ABC4D5E25F30 (1)
Weight, g/mol:	503.139403
ΔH_f, kcal/mol:	11.12
Dipole, Da:	6.76
IP(EA), eV:	-8.86(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCCCOC1=C(C=C(C=C1OC)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC)[N+](=O)[O-]

DOS

IR

Vibrations