Geometry & MOs

Info

ID:	301407
PubChem CID:	123080704
Reduced:	BrClSO2N4C22H24 (1)
Stoich.:	ABCD2E4F22G24 (1)
Weight, g/mol:	478.099703
ΔH_f, kcal/mol:	36.27
Dipole, Da:	5.27
IP(EA), eV:	-8.88(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[[[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-2-chloro-6-ethoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Br)OC)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations