Geometry & MOs

Info

ID:	182519
PubChem CID:	76900415
Reduced:	BrPN3Na4O5H13C17 (1)
Stoich.:	ABC3D4E5F13G17 (1)
Weight, g/mol:	298.154209
ΔH_f, kcal/mol:	-420.7
Dipole, Da:	6.28
IP(EA), eV:	-6.82(0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(cyclobutylamino)-3-(4-methylanilino)-1,2,4-triazine-6-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=C(C=C1)Br)NC(C2=C3C(=CC=C2)N=C(C(=N3)[O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations