Geometry & MOs

Info

ID:	301783
PubChem CID:	123095186
Reduced:	SO3N5C29H31 (1)
Stoich.:	AB3C5D29E31 (1)
Weight, g/mol:	521.05211
ΔH_f, kcal/mol:	84.42
Dipole, Da:	5.64
IP(EA), eV:	-9.05(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CCC4=CC=CC=C4

DOS

IR

Vibrations