Geometry & MOs

Info

ID:	229591
PubChem CID:	87568103
Reduced:	N2O7C26H34 (1)
Stoich.:	A2B7C26D34 (1)
Weight, g/mol:	452.134126
ΔH_f, kcal/mol:	-309.54
Dipole, Da:	6.43
IP(EA), eV:	-9.68(-0.23)
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;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)[C@@H]1CC[C@@H](C(C1)/C=C/C(=O)O)N2CCC(C2=O)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations