Geometry & MOs

Info

ID:	313003
PubChem CID:	126610684
Reduced:	SN4O4H10C11 (1)
Stoich.:	AB4C4D10E11 (1)
Weight, g/mol:	313.033269
ΔH_f, kcal/mol:	8.85
Dipole, Da:	11.97
IP(EA), eV:	-9.18(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=N/C(=C\2/C=CC(=O)C(=C2)[N+](=O)[O-])/NN1

DOS

IR

Vibrations