Identifier Cleaner

Convert between SMILES, InChI, InChIKey, and compound names. Supports PubChem name resolution as a fallback when the input is a common drug name.

Example: aspirin → CC(=O)Oc1ccccc1C(=O)O

Free Research Context Use this tool freely, then open the research home or demo workspace when you want project context.

Research home Demo workspace

Canonical SMILES Cl.Cl.N=C(N)c1ccc(-c2cc(-c3cc(C(=N)N)ccn3)on2)cc1

InChI

InChI=1S/C16H14N6O.2ClH/c17-15(18)10-3-1-9(2-4-10)12-8-14(23-22-12)13-7-11(16(19)20)5-6-21-13;;/h1-8H,(H3,17,18)(H3,19,20);2*1H

InChIKey XYSVHRZDXUGETG-UHFFFAOYSA-N

Molecular Weight

379.25