Geometry & MOs

Info

ID:	253551
PubChem CID:	103119157
Reduced:	ON2C7H8 (2)
Stoich.:	AB2C7D8 (2)
Weight, g/mol:	244.099397
ΔH_f, kcal/mol:	10.48
Dipole, Da:	7.23
IP(EA), eV:	-9.75(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1C(C2=CC=CC=C21)CN3C(=C(N=N3)C(=O)O)CCN

DOS

IR

Vibrations