Geometry & MOs

Info

ID:	312972
PubChem CID:	126610583
Reduced:	SO3N6H14C18 (1)
Stoich.:	AB3C6D14E18 (1)
Weight, g/mol:	437.01975
ΔH_f, kcal/mol:	89.78
Dipole, Da:	4.07
IP(EA), eV:	-8.89(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(3-bromo-5-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC(=C2)C3=CC4=C(C=C3)C=NN4)[N+](=O)[O-]

DOS

IR

Vibrations