Geometry & MOs

Info

ID:	253400
PubChem CID:	103118177
Reduced:	O2N3C14H15 (1)
Stoich.:	A2B3C14D15 (1)
Weight, g/mol:	356.02842
ΔH_f, kcal/mol:	-31.66
Dipole, Da:	4.26
IP(EA), eV:	-9.31(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

C1CC(=O)CCC1NC(=O)C2=C3C=CC=CN3N=C2

DOS

IR

Vibrations