Geometry & MOs

Info

ID:	136342
PubChem CID:	52026276
Reduced:	O3N5C12H15 (1)
Stoich.:	A3B5C12D15 (1)
Weight, g/mol:	398.04907
ΔH_f, kcal/mol:	-69.32
Dipole, Da:	6.74
IP(EA), eV:	-9.65(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-bromo-N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-1H-indole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN=C(N12)CNC(=O)[C@@H](C)C(=O)O)C

DOS

IR

Vibrations