Geometry & MOs

Info

ID:	71452
PubChem CID:	48414901
Reduced:	SO2N4C20H24 (1)
Stoich.:	AB2C4D20E24 (1)
Weight, g/mol:	372.173231
ΔH_f, kcal/mol:	49.72
Dipole, Da:	4.33
IP(EA), eV:	-8.77(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CSC2=C(C=CC=N2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations