Geometry & MOs

Info

ID:

301452

PubChem CID:

123080825

Reduced:

ClSO3N5H22C25 (1)

Stoich.:

ABC3D5E22F25 (1)

Weight, g/mol:

526.099703

ΔHf, kcal/mol:

105.2

Dipole, Da:

9.89

IP(EA), eV:

 -8.99(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-2-chloro-4-[[[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]amino]methylidene]-6-ethoxycyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations