Geometry & MOs

Info

ID:	406531
PubChem CID:	135077964
Reduced:	ClO2N4C19H21 (1)
Stoich.:	AB2C4D19E21 (1)
Weight, g/mol:	187.074562
ΔH_f, kcal/mol:	28.55
Dipole, Da:	4.41
IP(EA), eV:	-8.45(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-methylphenyl)-2H-1,2,4-triazin-3-one

Drug info:

PubChemData

Smile

CCCCCOC1=C(C=C(C(=C1)N=NNC2=CC=C(C=C2)Cl)C#N)OC

DOS

IR

Vibrations