Geometry & MOs

Info

ID:	301575
PubChem CID:	123086566
Reduced:	BrOSN4H19C23 (1)
Stoich.:	ABCD4E19F23 (1)
Weight, g/mol:	500.08816
ΔH_f, kcal/mol:	128.98
Dipole, Da:	4.26
IP(EA), eV:	-8.96(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[[3-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]imino]-1-(2-hexoxyphenyl)ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OCC2=CC=CC=C2/C=N\N3C=NN=C3SCC4=CC=C(C=C4)Br

DOS

IR

Vibrations