1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide

C18H26FIN6S — CID 119157507

About 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide

1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide (PubChem CID 119157507) has the molecular formula C18H26FIN6S and a molecular weight of 504.42 g/mol. Its IUPAC name is 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
• PubChem CID: 119157507
• Molecular Formula: C18H26FIN6S
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.10
• IUPAC Name: 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1SC)NC1CCCn2nc(C)nc21.I
• InChI: InChI=1S/C18H25FN6S.HI/c1-4-20-18(21-11-13-10-14(19)7-8-16(13)26-3)23-15-6-5-9-25-17(15)22-12(2)24-25;/h7-8,10,15H,4-6,9,11H2,1-3H3,(H2,20,21,23);1H
• InChIKey: OGIYMGBQLMDMQW-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide (CID 119157507) is 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1SC)NC1CCCn2nc(C)nc21.I.

What is the InChIKey of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?

The InChIKey is OGIYMGBQLMDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6S.HI/c1-4-20-18(21-11-13-10-14(19)7-8-16(13)26-3)23-15-6-5-9-25-17(15)22-12(2)24-25;/h7-8,10,15H,4-6,9,11H2,1-3H3,(H2,20,21,23);1H.

What are the key properties of 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide?

1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide has a molecular weight of 504.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine;hydroiodide is sourced from PubChem (CID 119157507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).