tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C18H28IN7O2 — CID 111033920

About tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111033920) has the molecular formula C18H28IN7O2 and a molecular weight of 501.37 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 111033920
• Molecular Formula: C18H28IN7O2
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.13
• IUPAC Name: tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCc2nnc3ccccn23)CC1.I
• InChI: InChI=1S/C18H27N7O2.HI/c1-18(2,3)27-17(26)24-12-10-23(11-13-24)16(19)20-8-7-15-22-21-14-6-4-5-9-25(14)15;/h4-6,9H,7-8,10-13H2,1-3H3,(H2,19,20);1H
• InChIKey: XLSYTHQALDEIDX-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 101.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
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 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111033920) is tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CCc2nnc3ccccn23)CC1.I.

What is the InChIKey of tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is XLSYTHQALDEIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2.HI/c1-18(2,3)27-17(26)24-12-10-23(11-13-24)16(19)20-8-7-15-22-21-14-6-4-5-9-25(14)15;/h4-6,9H,7-8,10-13H2,1-3H3,(H2,19,20);1H.

What are the key properties of tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111033920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).