1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C20H28IN7O — CID 111595016

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111595016) has the molecular formula C20H28IN7O and a molecular weight of 509.40 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111595016
• Molecular Formula: C20H28IN7O
• Molecular Weight: 509.40 g/mol
• Exact Mass: 509.14
• IUPAC Name: 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1ncc(C(C)(C)C)o1.I
• InChI: InChI=1S/C20H27N7O.HI/c1-5-22-19(25-12-18-23-11-17(28-18)20(2,3)4)24-10-15-6-8-16(9-7-15)27-14-21-13-26-27;/h6-9,11,13-14H,5,10,12H2,1-4H3,(H2,22,24,25);1H
• InChIKey: HJDNTNBQUCFBKA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 93.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	3.43
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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111595016) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCc1ncc(C(C)(C)C)o1.I.

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

The InChIKey is HJDNTNBQUCFBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O.HI/c1-5-22-19(25-12-18-23-11-17(28-18)20(2,3)4)24-10-15-6-8-16(9-7-15)27-14-21-13-26-27;/h6-9,11,13-14H,5,10,12H2,1-4H3,(H2,22,24,25);1H.

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 509.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111595016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).