Geometry & MOs

Info

ID:	253481
PubChem CID:	103118707
Reduced:	BrO2N5C12H14 (1)
Stoich.:	AB2C5D12E14 (1)
Weight, g/mol:	270.169191
ΔH_f, kcal/mol:	7.44
Dipole, Da:	5.5
IP(EA), eV:	-10.15(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(N(N=N1)CC2=CC(=CN=C2)Br)CCN

DOS

IR

Vibrations