Geometry & MOs

Info

ID:	253479
PubChem CID:	103118701
Reduced:	O2N6C13H20 (1)
Stoich.:	A2B6C13D20 (1)
Weight, g/mol:	242.13789
ΔH_f, kcal/mol:	-2.53
Dipole, Da:	5.09
IP(EA), eV:	-9.44(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-(3-hydroxybutan-2-yl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN1C(=CC(=N1)C)CN2C(=C(N=N2)C(=O)OC)CCN

DOS

IR

Vibrations