Geometry & MOs

Info

ID:

301288

PubChem CID:

123071408

Reduced:

FSO2N4C28H29 (1)

Stoich.:

ABC2D4E28F29 (1)

Weight, g/mol:

464.03179

ΔHf, kcal/mol:

10.43

Dipole, Da:

8.22

IP(EA), eV:

 -8.57(-0.79)

Spin(Sz, 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]-2-methoxycyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations