Geometry & MOs

Info

ID:	39998
PubChem CID:	8143376
Reduced:	SN5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	361.186221
ΔH_f, kcal/mol:	114.44
Dipole, Da:	9.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.865102
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations