Geometry & MOs

Info

ID:	301511
PubChem CID:	123083829
Reduced:	BrClSO2N4C22H24 (1)
Stoich.:	ABCD2E4F22G24 (1)
Weight, g/mol:	487.997678
ΔH_f, kcal/mol:	37.5
Dipole, Da:	7.01
IP(EA), eV:	-8.74(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2,3,6-trichlorophenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C(=CC(=C2)Br)OC)OC)SCC3=CC=CC=C3Cl

DOS

IR

Vibrations