Geometry & MOs

Info

ID:	313000
PubChem CID:	126610675
Reduced:	SO3N5H15C19 (1)
Stoich.:	AB3C5D15E19 (1)
Weight, g/mol:	342.089895
ΔH_f, kcal/mol:	70.09
Dipole, Da:	5.28
IP(EA), eV:	-9.03(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-[3-(2-methylpyrazol-3-yl)-5-nitrosophenyl]-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=CN4)[N+](=O)[O-]

DOS

IR

Vibrations