Geometry & MOs

Info

ID:	167034
PubChem CID:	74770016
Reduced:	BrO2N6C16H17 (1)
Stoich.:	AB2C6D16E17 (1)
Weight, g/mol:	356.159689
ΔH_f, kcal/mol:	13.96
Dipole, Da:	5.66
IP(EA), eV:	-9.36(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(4-methoxyphenyl)-1-methyl-5-propyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

Drug info:

PubChemData

Smile

CCCN1C2C(N(C(=O)NC2=O)C)N3C1=NN=C3C4=CC=C(C=C4)Br

DOS

IR

Vibrations