Geometry & MOs

Info

ID:	301280
PubChem CID:	123071400
Reduced:	FSO2N4H25C26 (1)
Stoich.:	ABC2D4E25F26 (1)
Weight, g/mol:	434.02122
ΔH_f, kcal/mol:	29.82
Dipole, Da:	5.01
IP(EA), eV:	-8.69(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations