Geometry & MOs

Info

ID:	301483
PubChem CID:	123081647
Reduced:	SCl2O4N5C21H21 (1)
Stoich.:	AB2C4D5E21F21 (1)
Weight, g/mol:	470.073488
ΔH_f, kcal/mol:	32.9
Dipole, Da:	11.12
IP(EA), eV:	-8.85(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-1-[[[3-[(3,4-dichlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]amino]methylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OC)OC)[N+](=O)[O-])SCC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations