Geometry & MOs

Info

ID:

40813

PubChem CID:

8144743

Reduced:

SN5C20H26 (1)

Stoich.:

AB5C20D26 (1)

Weight, g/mol:

367.183067

ΔHf, kcal/mol:

95.05

Dipole, Da:

9.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.816038

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN(C(=S)N12)C[NH+]3CCC(CC3)CC4=CC=CC=C4)C

DOS

IR

Vibrations