Geometry & MOs

Info

ID:	132000
PubChem CID:	51288928
Reduced:	SF2N3O4C16H17 (1)
Stoich.:	AB2C3D4E16F17 (1)
Weight, g/mol:	355.056152
ΔH_f, kcal/mol:	-223.53
Dipole, Da:	4.31
IP(EA), eV:	-9.08(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)CNC(=O)C2=CC(=C(C=C2)OC(F)F)OC)C

DOS

IR

Vibrations