Geometry & MOs

Info

ID:	19952
PubChem CID:	575728
Reduced:	SF3N4H9C12 (1)
Stoich.:	AB3C4D9E12 (1)
Weight, g/mol:	298.050002
ΔH_f, kcal/mol:	-50.7
Dipole, Da:	4.7
IP(EA), eV:	-9.47(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=CC(=CC=C2)C#N)C(F)(F)F

DOS

IR

Vibrations