Geometry & MOs

Info

ID:	301782
PubChem CID:	123095111
Reduced:	SO4N5H23C25 (1)
Stoich.:	AB4C5D23E25 (1)
Weight, g/mol:	529.214761
ΔH_f, kcal/mol:	66.08
Dipole, Da:	11.09
IP(EA), eV:	-9.16(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=C4)O

DOS

IR

Vibrations