Geometry & MOs

Info

ID:	242627
PubChem CID:	97857618
Reduced:	BrOSN4H9C11 (1)
Stoich.:	ABCD4E9F11 (1)
Weight, g/mol:	323.96804
ΔH_f, kcal/mol:	81.14
Dipole, Da:	3.44
IP(EA), eV:	-9.18(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[S@@](=O)C1=NN=CN1CC2=C(C=C(C=C2)C#N)Br

DOS

IR

Vibrations