Geometry & MOs

Info

ID:	301675
PubChem CID:	123091408
Reduced:	BrFSO2N4C21H22 (1)
Stoich.:	ABCD2E4F21G22 (1)
Weight, g/mol:	448.113603
ΔH_f, kcal/mol:	2.8
Dipole, Da:	8.8
IP(EA), eV:	-8.67(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-2-chloro-6-ethoxy-4-[[[3-[(3-fluorophenyl)methylsulfanyl]-5-propyl-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)Br)OC)OC)SCC3=CC(=CC=C3)F

DOS

IR

Vibrations