Geometry & MOs

Info

ID:	301394
PubChem CID:	123080677
Reduced:	SCl2O2N4C24H28 (1)
Stoich.:	AB2C2D4E24F28 (1)
Weight, g/mol:	444.138675
ΔH_f, kcal/mol:	12.8
Dipole, Da:	7.07
IP(EA), eV:	-8.65(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Cl)OCC)OCC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations