Geometry & MOs

Info

ID:	251885
PubChem CID:	103107567
Reduced:	BrN2O3C15H21 (1)
Stoich.:	AB2C3D15E21 (1)
Weight, g/mol:	253.153875
ΔH_f, kcal/mol:	-96.68
Dipole, Da:	6.84
IP(EA), eV:	-8.83(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN(C)C(=O)C(C)NCC1=CC2=C(C(=C1)Br)OCCO2

DOS

IR

Vibrations