Geometry & MOs

Info

ID:	301786
PubChem CID:	123095245
Reduced:	SO3N5H25C26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	534.132154
ΔH_f, kcal/mol:	99.96
Dipole, Da:	6.43
IP(EA), eV:	-9.04(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=CC=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4

DOS

IR

Vibrations