Geometry & MOs

Info

ID:	318275
PubChem CID:	126650188
Reduced:	N2O3C21H24 (1)
Stoich.:	A2B3C21D24 (1)
Weight, g/mol:	309.124405
ΔH_f, kcal/mol:	-70.57
Dipole, Da:	6.42
IP(EA), eV:	-8.78(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-4-methyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@H]2CCNC[C@@H]2COC3=CC4=C(CNC4=O)C=C3

DOS

IR

Vibrations