Geometry & MOs

Info

ID:	204323
PubChem CID:	79946888
Reduced:	BrFN4H12C14 (1)
Stoich.:	ABC4D12E14 (1)
Weight, g/mol:	332.0558
ΔH_f, kcal/mol:	41.54
Dipole, Da:	1.92
IP(EA), eV:	-8.62(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromo-2,5-dimethylpyrazol-3-yl)methyl]-5,5-dimethylthian-3-ol

Drug info:

PubChemData

Smile

CCN(C1=CC=CC=C1F)C2=NC(=CN3C2=NC=C3)Br

DOS

IR

Vibrations