Geometry & MOs

Info

ID:

301389

PubChem CID:

123080666

Reduced:

ClSO4N5C22H24 (1)

Stoich.:

ABC4D5E22F24 (1)

Weight, g/mol:

475.108103

ΔHf, kcal/mol:

34.13

Dipole, Da:

11.39

IP(EA), eV:

 -8.77(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4Z)-4-[[[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]-2-methoxy-6-nitrocyclohexa-2,5-dien-1-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OC)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations