Geometry & MOs

Info

ID:	301380
PubChem CID:	123080639
Reduced:	ClOSN4C23H27 (1)
Stoich.:	ABCD4E23F27 (1)
Weight, g/mol:	475.108103
ΔH_f, kcal/mol:	54.27
Dipole, Da:	3.42
IP(EA), eV:	-8.78(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations