Geometry & MOs

Info

ID:	253449
PubChem CID:	103118554
Reduced:	SO2N5C10H13 (1)
Stoich.:	AB2C5D10E13 (1)
Weight, g/mol:	339.03309
ΔH_f, kcal/mol:	9.48
Dipole, Da:	5.54
IP(EA), eV:	-9.96(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-[(5-bromopyridin-2-yl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(N(N=N1)CC2=CN=CS2)CCN

DOS

IR

Vibrations