Geometry & MOs

Info

ID:	62351
PubChem CID:	26719446
Reduced:	O3N4C28H35 (1)
Stoich.:	A3B4C28D35 (1)
Weight, g/mol:	422.131423
ΔH_f, kcal/mol:	-76.44
Dipole, Da:	4.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.380843
Charge, e:	0

Chem-info

IUPAC name:

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-methyl-3-nitrophenyl)propanamide

Drug info:

PubChemData

Smile

C1CCC2(CC1)C(=O)N(C(=O)N2)CCC(=O)N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations