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

C22H24IN7O — CID 111553550

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

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111553550) has the molecular formula C22H24IN7O and a molecular weight of 529.39 g/mol. Its IUPAC name is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111553550
• Molecular Formula: C22H24IN7O
• Molecular Weight: 529.39 g/mol
• Exact Mass: 529.11
• IUPAC Name: 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C22H23N7O.HI/c1-2-24-22(25-12-17-8-10-20(11-9-17)29-16-23-15-27-29)26-13-19-14-30-21(28-19)18-6-4-3-5-7-18;/h3-11,14-16H,2,12-13H2,1H3,(H2,24,25,26);1H
• InChIKey: LKIUVTPARKRJEX-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 93.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
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-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111553550) is 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1coc(-c2ccccc2)n1.I.

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

The InChIKey is LKIUVTPARKRJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O.HI/c1-2-24-22(25-12-17-8-10-20(11-9-17)29-16-23-15-27-29)26-13-19-14-30-21(28-19)18-6-4-3-5-7-18;/h3-11,14-16H,2,12-13H2,1H3,(H2,24,25,26);1H.

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

1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 529.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).