Geometry & MOs

Info

ID:	301753
PubChem CID:	123094481
Reduced:	ClSO3N5C20H20 (1)
Stoich.:	ABC3D5E20F20 (1)
Weight, g/mol:	405.046252
ΔH_f, kcal/mol:	67.87
Dipole, Da:	7.19
IP(EA), eV:	-9.06(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(2-chloro-6-fluorophenyl)-N-[3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations