Geometry & MOs

Info

ID:

301480

PubChem CID:

123081312

Reduced:

SCl2O3N5H17C19 (1)

Stoich.:

AB2C3D5E17F19 (1)

Weight, g/mol:

470.01378

ΔHf, kcal/mol:

67.76

Dipole, Da:

9.85

IP(EA), eV:

 -9.08(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4E)-2-chloro-4-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]amino]methylidene]-6-ethoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=C(C=C3)Cl)Cl)C)[N+](=O)[O-]

DOS

IR

Vibrations