Geometry & MOs

Info

ID:	40598
PubChem CID:	8144398
Reduced:	OSN5C12H18 (1)
Stoich.:	ABC5D12E18 (1)
Weight, g/mol:	279.115381
ΔH_f, kcal/mol:	48.49
Dipole, Da:	3.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.933470
Charge, e:	0

Chem-info

IUPAC name:

5,7-dimethyl-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN(C(=S)N12)C[NH+]3CCOCC3)C

DOS

IR

Vibrations