Geometry & MOs

Info

ID:	31206
PubChem CID:	855179
Reduced:	SO3N5H13C14 (1)
Stoich.:	AB3C5D13E14 (1)
Weight, g/mol:	308.105545
ΔH_f, kcal/mol:	-8.15
Dipole, Da:	13.68
IP(EA), eV:	-9.22(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)CSC2=NNC3=NC(=O)C=C(N32)N

DOS

IR

Vibrations