Geometry & MOs

Info

ID:	229618
PubChem CID:	87568201
Reduced:	SF3N3O5C19H26 (1)
Stoich.:	AB3C3D5E19F26 (1)
Weight, g/mol:	544.16034
ΔH_f, kcal/mol:	-344.01
Dipole, Da:	5.54
IP(EA), eV:	-8.75(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations