Geometry & MOs

Info

ID:	301522
PubChem CID:	123084473
Reduced:	ClFOSN4H18C22 (1)
Stoich.:	ABCDE4F18G22 (1)
Weight, g/mol:	503.98225
ΔH_f, kcal/mol:	52.44
Dipole, Da:	7.52
IP(EA), eV:	-8.44(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN=C(N1/N=C\C2=C(C=CC3=CC=CC=C32)OC)SCC4=C(C=CC=C4Cl)F

DOS

IR

Vibrations