Geometry & MOs

Info

ID:	122109
PubChem CID:	50794904
Reduced:	O2N6C17H20 (1)
Stoich.:	A2B6C17D20 (1)
Weight, g/mol:	356.123303
ΔH_f, kcal/mol:	-3.32
Dipole, Da:	4.5
IP(EA), eV:	-8.74(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-yl)-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(=C3)C)C

DOS

IR

Vibrations