Geometry & MOs

Info

ID:	301427
PubChem CID:	123080752
Reduced:	ClSO2N5C20H20 (1)
Stoich.:	ABC2D5E20F20 (1)
Weight, g/mol:	462.02806
ΔH_f, kcal/mol:	108.1
Dipole, Da:	7.48
IP(EA), eV:	-9.13(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations