Geometry & MOs

Info

ID:	40043
PubChem CID:	8143478
Reduced:	NF4O4H5C10 (1)
Stoich.:	AB4C4D5E10 (1)
Weight, g/mol:	330.187818
ΔH_f, kcal/mol:	-295.06
Dipole, Da:	2.36
IP(EA), eV:	-10.33(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C(C(=O)C1=C(C(=C(C(=C1F)F)F)F)O)C(=N)C(=O)O

DOS

IR

Vibrations