Geometry & MOs

Info

ID:	301563
PubChem CID:	123085834
Reduced:	BrOSN4C23H27 (1)
Stoich.:	ABCD4E23F27 (1)
Weight, g/mol:	488.08816
ΔH_f, kcal/mol:	52.98
Dipole, Da:	8.09
IP(EA), eV:	-8.59(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-bromo-4-[[[3-[(2,5-dimethylphenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]amino]methylidene]-6-ethoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC(C)C)Br)SCC3=C(C=CC(=C3)C)C

DOS

IR

Vibrations