Geometry & MOs

Info

ID:	301779
PubChem CID:	123095082
Reduced:	O2S2N5C18H19 (1)
Stoich.:	A2B2C5D18E19 (1)
Weight, g/mol:	440.126674
ΔH_f, kcal/mol:	115.54
Dipole, Da:	6.81
IP(EA), eV:	-9.02(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CS2)SCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations