Geometry & MOs

Info

ID:	40129
PubChem CID:	8143611
Reduced:	SO2N4C21H30 (1)
Stoich.:	AB2C4D21E30 (1)
Weight, g/mol:	264.128292
ΔH_f, kcal/mol:	-25.06
Dipole, Da:	5.96
IP(EA), eV:	-8.18(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3CCCCC3)CN4CCCC4)OC

DOS

IR

Vibrations