Geometry & MOs

Info

ID:	301590
PubChem CID:	123087124
Reduced:	BrOSN4C20H21 (1)
Stoich.:	ABCD4E20F21 (1)
Weight, g/mol:	533.07324
ΔH_f, kcal/mol:	91.07
Dipole, Da:	2.48
IP(EA), eV:	-9.31(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-4-[[[3-[(4-bromophenyl)methylsulfanyl]-5-butyl-1,2,4-triazol-4-yl]amino]methylidene]-2-ethoxy-6-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1NC=C2C=CC(=O)C=C2)SCC3=CC=C(C=C3)Br

DOS

IR

Vibrations