Geometry & MOs

Info

ID:	251526
PubChem CID:	103104636
Reduced:	N3O3C15H19 (1)
Stoich.:	A3B3C15D19 (1)
Weight, g/mol:	281.098726
ΔH_f, kcal/mol:	-58.55
Dipole, Da:	6.94
IP(EA), eV:	-9.29(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(3-methoxypropyl)-5-(trifluoromethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC(C)CN1C(=C(N=N1)C(=O)OC)C2=CC=CC=C2OC

DOS

IR

Vibrations