1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

C18H18ClIN8O — CID 111612286

About 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111612286) has the molecular formula C18H18ClIN8O and a molecular weight of 524.75 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111612286
• Molecular Formula: C18H18ClIN8O
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.03
• IUPAC Name: 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NCc1nnc2ccccn12.I
• InChI: InChI=1S/C18H17ClN8O.HI/c1-20-18(21-10-15-25-24-14-4-2-3-9-27(14)15)22-11-16-23-17(26-28-16)12-5-7-13(19)8-6-12;/h2-9H,10-11H2,1H3,(H2,20,21,22);1H
• InChIKey: RZKTTWLZDPKPCV-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide (CID 111612286) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1nc(-c2ccc(Cl)cc2)no1)NCc1nnc2ccccn12.I.

What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is RZKTTWLZDPKPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN8O.HI/c1-20-18(21-10-15-25-24-14-4-2-3-9-27(14)15)22-11-16-23-17(26-28-16)12-5-7-13(19)8-6-12;/h2-9H,10-11H2,1H3,(H2,20,21,22);1H.

What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide?

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 524.75 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111612286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).