Geometry & MOs

Info

ID:	40004
PubChem CID:	8143395
Reduced:	SN4C19H26 (1)
Stoich.:	AB4C19D26 (1)
Weight, g/mol:	343.195643
ΔH_f, kcal/mol:	71.49
Dipole, Da:	3.69
IP(EA), eV:	-8.19(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCCN1CN2C(=S)N(C(=N2)C3CC3)C4=CC=CC=C4

DOS

IR

Vibrations