Geometry & MOs

Info

ID:	27410
PubChem CID:	821199
Reduced:	OSN3H15C16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	278.047361
ΔH_f, kcal/mol:	89.25
Dipole, Da:	6.96
IP(EA), eV:	-8.76(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanone

Drug info:

PubChemData

Smile

C1[C@H](ON=C1C2=CC=CC=C2)NNC(=S)C3=CC=CC=C3

DOS

IR

Vibrations