Geometry & MOs

Info

ID:	301543
PubChem CID:	123084948
Reduced:	ClFSO3N4C22H24 (1)
Stoich.:	ABCD3E4F22G24 (1)
Weight, g/mol:	496.01355
ΔH_f, kcal/mol:	-44.43
Dipole, Da:	5.08
IP(EA), eV:	-8.56(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OC)OC)SCC3=C(C=CC=C3Cl)F

DOS

IR

Vibrations