Geometry & MOs

Info

ID:	251540
PubChem CID:	103104749
Reduced:	F3N4O4C10H11 (1)
Stoich.:	A3B4C4D10E11 (1)
Weight, g/mol:	307.114376
ΔH_f, kcal/mol:	-263.15
Dipole, Da:	3.73
IP(EA), eV:	-10.74(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(oxan-4-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2CNC(=O)O2)C(F)(F)F

DOS

IR

Vibrations