Geometry & MOs

Info

ID:	301585
PubChem CID:	123086872
Reduced:	BrSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	466.0463
ΔH_f, kcal/mol:	38.19
Dipole, Da:	7.56
IP(EA), eV:	-8.66(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCC)OCC)SCC3=CC=C(C=C3)Br

DOS

IR

Vibrations