Geometry & MOs

Info

ID:	120906
PubChem CID:	50749921
Reduced:	O2N5C20H23 (1)
Stoich.:	A2B5C20D23 (1)
Weight, g/mol:	405.252861
ΔH_f, kcal/mol:	1.78
Dipole, Da:	6.09
IP(EA), eV:	-8.9(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-tert-butylphenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN3C(=C(C(=NC3=N2)C)CC(=O)N4CCOCC4)C

DOS

IR

Vibrations