tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C18H28IN7O3 — CID 109466707

About tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109466707) has the molecular formula C18H28IN7O3 and a molecular weight of 517.37 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• PubChem CID: 109466707
• Molecular Formula: C18H28IN7O3
• Molecular Weight: 517.37 g/mol
• Exact Mass: 517.13
• IUPAC Name: tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NC1CN(C(=O)OC(C)(C)C)C1.I
• InChI: InChI=1S/C18H27N7O3.HI/c1-5-19-16(21-12-10-25(11-12)17(26)28-18(2,3)4)20-9-14-22-15(24-23-14)13-7-6-8-27-13;/h6-8,12H,5,9-11H2,1-4H3,(H2,19,20,21)(H,22,23,24);1H
• InChIKey: DEKWGPYIANNSGX-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	2.36
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 tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109466707) is tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1nc(-c2ccco2)n[nH]1)NC1CN(C(=O)OC(C)(C)C)C1.I.

What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

The InChIKey is DEKWGPYIANNSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O3.HI/c1-5-19-16(21-12-10-25(11-12)17(26)28-18(2,3)4)20-9-14-22-15(24-23-14)13-7-6-8-27-13;/h6-8,12H,5,9-11H2,1-4H3,(H2,19,20,21)(H,22,23,24);1H.

What are the key properties of tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?

tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 517.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109466707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).