Geometry & MOs

Info

ID:	301503
PubChem CID:	123083192
Reduced:	SCl2F3N4H17C24 (1)
Stoich.:	AB2C3D4E17F24 (1)
Weight, g/mol:	528.078967
ΔH_f, kcal/mol:	-18.8
Dipole, Da:	4.97
IP(EA), eV:	-9.06(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=NN=C(N2/N=C\C3=CC(=CC=C3)C(F)(F)F)SCC4=C(C=CC=C4Cl)Cl

DOS

IR

Vibrations