Geometry & MOs

Info

ID:	41532
PubChem CID:	8146166
Reduced:	FON3C20H20 (1)
Stoich.:	ABC3D20E20 (1)
Weight, g/mol:	360.161997
ΔH_f, kcal/mol:	-4.18
Dipole, Da:	5.66
IP(EA), eV:	-9.21(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)N(CC3=CC=C(C=C3)F)C4CC4

DOS

IR

Vibrations