Geometry & MOs

Info

ID:	122110
PubChem CID:	50794918
Reduced:	O2N3C8H8 (2)
Stoich.:	A2B3C8D8 (2)
Weight, g/mol:	390.04399
ΔH_f, kcal/mol:	-46.06
Dipole, Da:	5.59
IP(EA), eV:	-8.39(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-bromophenyl)-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=CC4=C(C=C3)OCO4

DOS

IR

Vibrations