Geometry & MOs

Info

ID:	301374
PubChem CID:	123080616
Reduced:	ClSF3N4H20C21 (1)
Stoich.:	ABC3D4E20F21 (1)
Weight, g/mol:	460.13359
ΔH_f, kcal/mol:	-52.1
Dipole, Da:	4.04
IP(EA), eV:	-8.89(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=CC=C2C(F)(F)F)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations