Geometry & MOs

Info

ID:

301784

PubChem CID:

123095216

Reduced:

BrSO2N5H20C24 (1)

Stoich.:

ABC2D5E20F24 (1)

Weight, g/mol:

520.116504

ΔHf, kcal/mol:

150.49

Dipole, Da:

5.39

IP(EA), eV:

 -9.3(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-6-[[[3-benzyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxy-4-nitrocyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2/N=C\C3=CC(=CC=C3)Br)SCC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations