Geometry & MOs

Info

ID:	50315
PubChem CID:	12012832
Reduced:	N5O5H9C14 (1)
Stoich.:	A5B5C9D14 (1)
Weight, g/mol:	243.061946
ΔH_f, kcal/mol:	59.91
Dipole, Da:	3.64
IP(EA), eV:	-10.26(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-1-(trifluoromethyl)-2,5-dihydro-1,2,4-triazin-6-one

Drug info:

PubChemData

Smile

C1=CC(=CC=C1[N+](=O)[O-])OC(=N)N2C=NC3=C2C=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations