Geometry & MOs

Info

ID:	301527
PubChem CID:	123084482
Reduced:	FSCl2O2N4H19C20 (1)
Stoich.:	ABC2D2E4F19G20 (1)
Weight, g/mol:	420.082303
ΔH_f, kcal/mol:	-15.94
Dipole, Da:	8.87
IP(EA), eV:	-8.7(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-[[[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methylidene]-2-ethoxycyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=N\N2C(=NN=C2SCC3=C(C=CC=C3Cl)F)C)Cl)OC

DOS

IR

Vibrations