Geometry & MOs

Info

ID:	253918
PubChem CID:	103121500
Reduced:	N4O4C13H16 (1)
Stoich.:	A4B4C13D16 (1)
Weight, g/mol:	227.138225
ΔH_f, kcal/mol:	-79.34
Dipole, Da:	4.27
IP(EA), eV:	-8.76(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[3-(dimethylamino)propyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OCCN2C(=C(N=N2)C(=O)O)CN

DOS

IR

Vibrations