Geometry & MOs

Info

ID:	121000
PubChem CID:	50752961
Reduced:	ClO2N5H22C24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	379.200825
ΔH_f, kcal/mol:	30.16
Dipole, Da:	6.01
IP(EA), eV:	-9.08(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,5-dimethyl-6-(3-oxo-3-piperidin-1-ylpropyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=C(C(=O)N2C(=NC(=N2)C3=CC=CC=C3)N1CC=C)CCC(=O)NC4=CC(=CC=C4)Cl

DOS

IR

Vibrations