1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C21H28IN7O — CID 111838242

About 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111838242) has the molecular formula C21H28IN7O and a molecular weight of 521.41 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111838242
• Molecular Formula: C21H28IN7O
• Molecular Weight: 521.41 g/mol
• Exact Mass: 521.14
• IUPAC Name: 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(-c2ccco2)n[nH]1)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C21H27N7O.HI/c1-22-21(24-15-19-25-20(27-26-19)18-10-7-13-29-18)23-14-17(28-11-5-6-12-28)16-8-3-2-4-9-16;/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H2,22,23,24)(H,25,26,27);1H
• InChIKey: GFGFOTYLKBZAEA-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 94.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
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-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111838242) is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCc1nc(-c2ccco2)n[nH]1)NCC(c1ccccc1)N1CCCC1.I.

What is the InChIKey of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is GFGFOTYLKBZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.HI/c1-22-21(24-15-19-25-20(27-26-19)18-10-7-13-29-18)23-14-17(28-11-5-6-12-28)16-8-3-2-4-9-16;/h2-4,7-10,13,17H,5-6,11-12,14-15H2,1H3,(H2,22,23,24)(H,25,26,27);1H.

What are the key properties of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 521.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111838242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).