5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine

C28H36N8 — CID 19976793

About 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine

5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (PubChem CID 19976793) has the molecular formula C28H36N8 and a molecular weight of 484.65 g/mol. Its IUPAC name is 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
• PubChem CID: 19976793
• Molecular Formula: C28H36N8
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.31
• IUPAC Name: 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
• SMILES: CCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C28H36N8/c1-2-3-5-14-27-30-26(18-16-21-10-6-4-7-11-21)33-36(27)20-22-15-17-25(29-19-22)23-12-8-9-13-24(23)28-31-34-35-32-28/h8-9,12-13,15,17,19,21H,2-7,10-11,14,16,18,20H2,1H3,(H,31,32,34,35)
• InChIKey: LNXYLQVKELERKE-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?

The IUPAC name of 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (CID 19976793) is 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

What is the SMILES notation for 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?

The canonical SMILES for 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is CCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?

The InChIKey is LNXYLQVKELERKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8/c1-2-3-5-14-27-30-26(18-16-21-10-6-4-7-11-21)33-36(27)20-22-15-17-25(29-19-22)23-12-8-9-13-24(23)28-31-34-35-32-28/h8-9,12-13,15,17,19,21H,2-7,10-11,14,16,18,20H2,1H3,(H,31,32,34,35).

What are the key properties of 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?

5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine has a molecular weight of 484.65 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is sourced from PubChem (CID 19976793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).