Geometry & MOs

Info

ID:	253411
PubChem CID:	103118298
Reduced:	ClO2N4C13H15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	338.03784
ΔH_f, kcal/mol:	-17.02
Dipole, Da:	2.86
IP(EA), eV:	-9.8(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations