Geometry & MOs

Info

ID:	242626
PubChem CID:	97857611
Reduced:	FNO2C12H16 (1)
Stoich.:	ABC2D12E16 (1)
Weight, g/mol:	323.96804
ΔH_f, kcal/mol:	-118.88
Dipole, Da:	3.72
IP(EA), eV:	-9.48(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-4-[[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)F)CN[C@H]2COC[C@H]2O

DOS

IR

Vibrations