Geometry & MOs

Info

ID:	41873
PubChem CID:	8147550
Reduced:	O3N5C20H26 (1)
Stoich.:	A3B5C20D26 (1)
Weight, g/mol:	290.185509
ΔH_f, kcal/mol:	-81.6
Dipole, Da:	11.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762202
Charge, e:	0

Chem-info

IUPAC name:

2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)acetamide

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CN3C(=O)C4(CCCCC4)NC3=O

DOS

IR

Vibrations