Geometry & MOs

Info

ID:	446264
PubChem CID:	135273646
Reduced:	SO2F3N7H16C22 (1)
Stoich.:	AB2C3D7E16F22 (1)
Weight, g/mol:	499.103828
ΔH_f, kcal/mol:	-57.51
Dipole, Da:	4.4
IP(EA), eV:	-9.88(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]-1,2,4-triazol-3-yl]pyridin-3-yl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCS(=O)(=O)C1=C(N=CC(=C1)C2=CC=CC(=N2)C#N)C3=NN=C(N3C)C4=NC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations