1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C19H25IN6OS — CID 111654215

About 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111654215) has the molecular formula C19H25IN6OS and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111654215
• Molecular Formula: C19H25IN6OS
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.09
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(C)(O)c1ccsc1.I
• InChI: InChI=1S/C19H24N6OS.HI/c1-3-20-18(22-13-19(2,26)15-9-10-27-12-15)21-11-17-24-23-14-25(17)16-7-5-4-6-8-16;/h4-10,12,14,26H,3,11,13H2,1-2H3,(H2,20,21,22);1H
• InChIKey: JTGMAUDAPIJDSV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 87.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111654215) is 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(C)(O)c1ccsc1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is JTGMAUDAPIJDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS.HI/c1-3-20-18(22-13-19(2,26)15-9-10-27-12-15)21-11-17-24-23-14-25(17)16-7-5-4-6-8-16;/h4-10,12,14,26H,3,11,13H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111654215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).