Geometry & MOs

Info

ID:	142227
PubChem CID:	53003222
Reduced:	ON5C19H25 (1)
Stoich.:	AB5C19D25 (1)
Weight, g/mol:	394.24811
ΔH_f, kcal/mol:	33.4
Dipole, Da:	5.49
IP(EA), eV:	-8.99(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-tert-butylphenyl)-5-[(4-ethylpiperazin-1-yl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCCNCC1=CC(=O)N2C(=N1)N=C(N2)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations