Geometry & MOs

Info

ID:	251537
PubChem CID:	103104738
Reduced:	SF3N3O4C9H12 (1)
Stoich.:	AB3C3D4E9F12 (1)
Weight, g/mol:	300.08341
ΔH_f, kcal/mol:	-271.4
Dipole, Da:	5.22
IP(EA), eV:	-11.2(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CCS(=O)(=O)C)C(F)(F)F

DOS

IR

Vibrations