Geometry & MOs

Info

ID:	40022
PubChem CID:	8143435
Reduced:	OSN4C18H27 (1)
Stoich.:	ABC4D18E27 (1)
Weight, g/mol:	346.182733
ΔH_f, kcal/mol:	31.04
Dipole, Da:	5.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815849
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3OC)C

DOS

IR

Vibrations