Geometry & MOs

Info

ID:	301369
PubChem CID:	123080568
Reduced:	ClSO2N4H19C20 (1)
Stoich.:	ABC2D4E19F20 (1)
Weight, g/mol:	430.123025
ΔH_f, kcal/mol:	32.05
Dipole, Da:	3.8
IP(EA), eV:	-8.93(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)C(=O)O)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations