Geometry & MOs

Info

ID:	40002
PubChem CID:	8143392
Reduced:	O2N4C25H30 (1)
Stoich.:	A2B4C25D30 (1)
Weight, g/mol:	343.195643
ΔH_f, kcal/mol:	22.73
Dipole, Da:	12.3
IP(EA), eV:	-6.88(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-cyclopropyl-2-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)C[NH+]2CC[NH+](CC2)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations