Geometry & MOs

Info

ID:	301392
PubChem CID:	123080670
Reduced:	BrClOSN4H22C24 (1)
Stoich.:	ABCDE4F22G24 (1)
Weight, g/mol:	478.15941
ΔH_f, kcal/mol:	82.3
Dipole, Da:	2.95
IP(EA), eV:	-9.09(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxynaphthalen-1-yl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C\2/C3=C(C=CC2=O)C=C(C=C3)Br)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations