Geometry & MOs

Info

ID:	301746
PubChem CID:	123094320
Reduced:	SO3N5H19C23 (1)
Stoich.:	AB3C5D19E23 (1)
Weight, g/mol:	395.141596
ΔH_f, kcal/mol:	120.74
Dipole, Da:	10.46
IP(EA), eV:	-8.98(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(4-tert-butylphenyl)-N-[3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=CC=CC=C2/C=N\N3C=NN=C3SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations