2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide

C16H18F3IN6S — CID 119149550

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 119149550) has the molecular formula C16H18F3IN6S and a molecular weight of 510.33 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 119149550
• Molecular Formula: C16H18F3IN6S
• Molecular Weight: 510.33 g/mol
• Exact Mass: 510.03
• IUPAC Name: 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1sccc1C)NCc1nnc2ccc(C(F)(F)F)cn12.I
• InChI: InChI=1S/C16H17F3N6S.HI/c1-10-5-6-26-12(10)7-21-15(20-2)22-8-14-24-23-13-4-3-11(9-25(13)14)16(17,18)19;/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22);1H
• InChIKey: XKBVISPDXGZLRY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 66.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	3.60
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 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide (CID 119149550) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1sccc1C)NCc1nnc2ccc(C(F)(F)F)cn12.I.

What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is XKBVISPDXGZLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6S.HI/c1-10-5-6-26-12(10)7-21-15(20-2)22-8-14-24-23-13-4-3-11(9-25(13)14)16(17,18)19;/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide?

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 510.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119149550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).