Geometry & MOs

Info

ID:	142226
PubChem CID:	53003121
Reduced:	O2N3C13H15 (1)
Stoich.:	A2B3C13D15 (1)
Weight, g/mol:	339.20591
ΔH_f, kcal/mol:	-31.04
Dipole, Da:	6.93
IP(EA), eV:	-9.41(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC2=C(C1)C=NC3=C(C=NN23)C(=O)OC

DOS

IR

Vibrations