Geometry & MOs

Info

ID:	301759
PubChem CID:	123094710
Reduced:	SO4N5C22H25 (1)
Stoich.:	AB4C5D22E25 (1)
Weight, g/mol:	455.162725
ΔH_f, kcal/mol:	30.09
Dipole, Da:	10.04
IP(EA), eV:	-8.84(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(4-methoxy-3-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC)OC(C)C)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations