Geometry & MOs

Info

ID:	229592
PubChem CID:	87568104
Reduced:	SF3N4O5C17H23 (1)
Stoich.:	AB3C4D5E17F23 (1)
Weight, g/mol:	338.141262
ΔH_f, kcal/mol:	-331.03
Dipole, Da:	6.03
IP(EA), eV:	-9.24(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate

Drug info:

PubChemData

Smile

CC(=O)SC\1CCNC/C1=C\C2=NN(C=N2)C(=O)OC(C)(C)C.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations