Geometry & MOs

Info

ID:	301766
PubChem CID:	123094731
Reduced:	SO4N5C27H27 (1)
Stoich.:	AB4C5D27E27 (1)
Weight, g/mol:	446.056402
ΔH_f, kcal/mol:	58.95
Dipole, Da:	4.14
IP(EA), eV:	-8.76(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(C(=CC=C2)OC)OCC3=CC=CC(=C3)C)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations