Geometry & MOs

Info

ID:	176679
PubChem CID:	76082146
Reduced:	S2N4O5C20H22 (1)
Stoich.:	A2B4C5D20E22 (1)
Weight, g/mol:	255.11201
ΔH_f, kcal/mol:	-159.64
Dipole, Da:	11.51
IP(EA), eV:	-9.25(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-phenyl-3-pyrimidin-5-yl-1,2,4-triazinan-5-one

Drug info:

PubChemData

Smile

C1CNC(=O)NC1SCC2=C(N3C(C(C3=O)NC(=O)CC4=CC=CC=C4)SC2)C(=O)O

DOS

IR

Vibrations