Geometry & MOs

Info

ID:	41715
PubChem CID:	8146910
Reduced:	SO2N5C21H26 (1)
Stoich.:	AB2C5D21E26 (1)
Weight, g/mol:	411.172896
ΔH_f, kcal/mol:	36.01
Dipole, Da:	10.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888455
Charge, e:	0

Chem-info

IUPAC name:

4-(4-ethoxyphenyl)-2-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCC[C@@H](C3)O)C4=CC=NC=C4

DOS

IR

Vibrations