Geometry & MOs

Info

ID:	122111
PubChem CID:	50794931
Reduced:	BrO2N6C15H15 (1)
Stoich.:	AB2C6D15E15 (1)
Weight, g/mol:	356.159689
ΔH_f, kcal/mol:	16.24
Dipole, Da:	2.85
IP(EA), eV:	-9.04(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethoxyphenyl)-3-(7-oxo-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea

Drug info:

PubChemData

Smile

CCCC1=C(C(=O)N2C(=N1)N=CN2)NC(=O)NC3=CC=CC=C3Br

DOS

IR

Vibrations