Geometry & MOs

Info

ID:	254632
PubChem CID:	103126629
Reduced:	BrFN4H12C14 (1)
Stoich.:	ABC4D12E14 (1)
Weight, g/mol:	287.138225
ΔH_f, kcal/mol:	53.06
Dipole, Da:	2.04
IP(EA), eV:	-9.36(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Br)CC(C2=C3C=NC=CN3N=C2)N)F

DOS

IR

Vibrations