Geometry & MOs

Info

ID:	19997
PubChem CID:	576477
Reduced:	SO3N5C17H17 (1)
Stoich.:	AB3C5D17E17 (1)
Weight, g/mol:	371.105211
ΔH_f, kcal/mol:	49.06
Dipole, Da:	12.47
IP(EA), eV:	-8.49(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]aniline

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=C(C=CC(=C2)[N+](=O)[O-])OC)C3=CC=C(C=C3)N

DOS

IR

Vibrations