Geometry & MOs

Info

ID:	301301
PubChem CID:	123071421
Reduced:	FSO2N4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	513.92969
ΔH_f, kcal/mol:	8.07
Dipole, Da:	8.95
IP(EA), eV:	-8.76(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(C(=CC=C2)OC)OC)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations