1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C21H29IN6O2 — CID 111660492

About 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111660492) has the molecular formula C21H29IN6O2 and a molecular weight of 524.41 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111660492
• Molecular Formula: C21H29IN6O2
• Molecular Weight: 524.41 g/mol
• Exact Mass: 524.14
• IUPAC Name: 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C21H28N6O2.HI/c1-5-22-20(24-13-21(4,28)18-11-15(2)29-16(18)3)23-12-19-26-25-14-27(19)17-9-7-6-8-10-17;/h6-11,14,28H,5,12-13H2,1-4H3,(H2,22,23,24);1H
• InChIKey: XEKSGWUBXSOYSU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 100.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.41
LogP ≤ 5	3.06
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-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111660492) is 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(C)(O)c1cc(C)oc1C.I.

What is the InChIKey of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is XEKSGWUBXSOYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2.HI/c1-5-22-20(24-13-21(4,28)18-11-15(2)29-16(18)3)23-12-19-26-25-14-27(19)17-9-7-6-8-10-17;/h6-11,14,28H,5,12-13H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 524.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111660492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).