Geometry & MOs

Info

ID:

40812

PubChem CID:

8144739

Reduced:

SN5C21H26 (1)

Stoich.:

AB5C21D26 (1)

Weight, g/mol:

368.190892

ΔHf, kcal/mol:

114.09

Dipole, Da:

4.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.833067

Charge, e:

 1

Chem-info

IUPAC name:

2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)CC3=CC=CC=C3)C4=CC=NC=C4

DOS

IR

Vibrations