Geometry & MOs

Info

ID:	253893
PubChem CID:	103121358
Reduced:	O2N5C14H17 (1)
Stoich.:	A2B5C14D17 (1)
Weight, g/mol:	400.99849
ΔH_f, kcal/mol:	14.04
Dipole, Da:	5.07
IP(EA), eV:	-8.97(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[2-(2-iodoanilino)-2-oxoethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC(C1)(/C(=N\O)/N)NC(=O)C2=C3C=CC=CN3N=C2

DOS

IR

Vibrations