Geometry & MOs

Info

ID:	121031
PubChem CID:	50753825
Reduced:	ClSO2N5H12C14 (1)
Stoich.:	ABC2D5E12F14 (1)
Weight, g/mol:	441.216475
ΔH_f, kcal/mol:	-11.46
Dipole, Da:	1.3
IP(EA), eV:	-9.08(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-benzyl-5-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1Cl)SC2=NC(=O)C3=C(N2)N=CN3

DOS

IR

Vibrations