Geometry & MOs

Info

ID:	41578
PubChem CID:	8146369
Reduced:	FON4H13C15 (1)
Stoich.:	ABC4D13E15 (1)
Weight, g/mol:	361.169822
ΔH_f, kcal/mol:	7.45
Dipole, Da:	1.11
IP(EA), eV:	-9.05(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CN2C3=CC=CC=C3N=N2)F

DOS

IR

Vibrations