Geometry & MOs

Info

ID:	301403
PubChem CID:	123080698
Reduced:	ClSO3N5C21H22 (1)
Stoich.:	ABC3D5E21F22 (1)
Weight, g/mol:	445.097538
ΔH_f, kcal/mol:	66.75
Dipole, Da:	10.84
IP(EA), eV:	-8.78(-1.64)
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-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations