Geometry & MOs

Info

ID:	440532
PubChem CID:	135230518
Reduced:	F2N2O4C17H24 (1)
Stoich.:	A2B2C4D17E24 (1)
Weight, g/mol:	169.121512
ΔH_f, kcal/mol:	-241.57
Dipole, Da:	7.53
IP(EA), eV:	-9.38(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-5-ethyl-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H]1CN(O[C@H]1C2=CC(=C(C=C2)F)F)CCOC

DOS

IR

Vibrations