Geometry & MOs

Info

ID:	301325
PubChem CID:	123071445
Reduced:	FOSN4C22H25 (1)
Stoich.:	ABCD4E22F25 (1)
Weight, g/mol:	408.08116
ΔH_f, kcal/mol:	20.31
Dipole, Da:	11.2
IP(EA), eV:	-8.7(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2OCC(C)C)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations