Geometry & MOs

Info

ID:	120907
PubChem CID:	50749991
Reduced:	ON5C24H31 (1)
Stoich.:	AB5C24D31 (1)
Weight, g/mol:	391.237211
ΔH_f, kcal/mol:	15.37
Dipole, Da:	8.06
IP(EA), eV:	-8.82(-0.76)
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-pyrrolidin-1-ylethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)C3=CC=C(C=C3)C(C)(C)C)C)CC(=O)N4CCCCC4

DOS

IR

Vibrations