Geometry & MOs

Info

ID:	301404
PubChem CID:	123080699
Reduced:	ClSO3N5C20H20 (1)
Stoich.:	ABC3D5E20F20 (1)
Weight, g/mol:	412.148846
ΔH_f, kcal/mol:	77.82
Dipole, Da:	7.93
IP(EA), eV:	-9.45(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations