Geometry & MOs

Info

ID:	301781
PubChem CID:	123095084
Reduced:	SO3N5C18H19 (1)
Stoich.:	AB3C5D18E19 (1)
Weight, g/mol:	489.147075
ΔH_f, kcal/mol:	82.63
Dipole, Da:	6.73
IP(EA), eV:	-8.99(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxy-5-[(Z)-[3-[(4-nitrophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CO2)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations