Geometry & MOs

Info

ID:	40400
PubChem CID:	8144049
Reduced:	SN6C18H23 (1)
Stoich.:	AB6C18D23 (1)
Weight, g/mol:	354.162666
ΔH_f, kcal/mol:	118.48
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.935707
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations