Geometry & MOs

Info

ID:	301276
PubChem CID:	123071396
Reduced:	FSO3N4C27H27 (1)
Stoich.:	ABC3D4E27F27 (1)
Weight, g/mol:	416.13184
ΔH_f, kcal/mol:	-8.31
Dipole, Da:	3.35
IP(EA), eV:	-8.86(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OCC3=CC=CC=C3)OC)SCC4=CC=C(C=C4)F

DOS

IR

Vibrations