Geometry & MOs

Info

ID:	40399
PubChem CID:	8144048
Reduced:	S2N5C21H25 (1)
Stoich.:	A2B5C21D25 (1)
Weight, g/mol:	355.170491
ΔH_f, kcal/mol:	106.18
Dipole, Da:	6.18
IP(EA), eV:	-8.3(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC2=NN(C(=S)S2)CN3CCN(CC3)C4=CC=CC=C4)C

DOS

IR

Vibrations