Geometry & MOs

Info

ID:	301391
PubChem CID:	123080668
Reduced:	ClOSN4C25H25 (1)
Stoich.:	ABCD4E25F25 (1)
Weight, g/mol:	528.03862
ΔH_f, kcal/mol:	83.0
Dipole, Da:	7.83
IP(EA), eV:	-8.55(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1Z)-6-bromo-1-[[[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]amino]methylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=C(C=CC3=CC=CC=C32)OC)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations