Geometry & MOs

Info

ID:	301363
PubChem CID:	123080539
Reduced:	SO2Cl3N4C21H21 (1)
Stoich.:	AB2C3D4E21F21 (1)
Weight, g/mol:	470.01378
ΔH_f, kcal/mol:	20.01
Dipole, Da:	7.32
IP(EA), eV:	-8.74(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2OC)Cl)OC)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations