1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

C18H27IN6O — CID 110055559

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (PubChem CID 110055559) has the molecular formula C18H27IN6O and a molecular weight of 470.36 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• PubChem CID: 110055559
• Molecular Formula: C18H27IN6O
• Molecular Weight: 470.36 g/mol
• Exact Mass: 470.13
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
• SMILES: C=C(C)C/N=C(\NCCc1ccco1)NC1CCc2nc(C)nn2C1.I
• InChI: InChI=1S/C18H26N6O.HI/c1-13(2)11-20-18(19-9-8-16-5-4-10-25-16)22-15-6-7-17-21-14(3)23-24(17)12-15;/h4-5,10,15H,1,6-9,11-12H2,2-3H3,(H2,19,20,22);1H
• InChIKey: LLIFCQNUWHSSEU-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide (CID 110055559) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is C=C(C)C/N=C(\NCCc1ccco1)NC1CCc2nc(C)nn2C1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

The InChIKey is LLIFCQNUWHSSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.HI/c1-13(2)11-20-18(19-9-8-16-5-4-10-25-16)22-15-6-7-17-21-14(3)23-24(17)12-15;/h4-5,10,15H,1,6-9,11-12H2,2-3H3,(H2,19,20,22);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide has a molecular weight of 470.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 110055559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).