Geometry & MOs

Info

ID:	301758
PubChem CID:	123094671
Reduced:	SO4N5C22H25 (1)
Stoich.:	AB4C5D22E25 (1)
Weight, g/mol:	455.162725
ΔH_f, kcal/mol:	20.56
Dipole, Da:	7.55
IP(EA), eV:	-8.86(-1.46)
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-propan-2-yloxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations