2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid

C28H36N4O2 — CID 18701399

About 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid

2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (PubChem CID 18701399) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
• PubChem CID: 18701399
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid
• SMILES: CCCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1
• InChI: InChI=1S/C28H36N4O2/c1-2-3-9-18-32-27(30-26(31-32)17-15-21-10-5-4-6-11-21)19-22-14-16-25(29-20-22)23-12-7-8-13-24(23)28(33)34/h7-8,12-14,16,20-21H,2-6,9-11,15,17-19H2,1H3,(H,33,34)
• InChIKey: GFDCBIYOVGVEFQ-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?

The IUPAC name of 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid (CID 18701399) is 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid.

What is the SMILES notation for 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?

The canonical SMILES for 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is CCCCCn1nc(CCC2CCCCC2)nc1Cc1ccc(-c2ccccc2C(=O)O)nc1.

What is the InChIKey of 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?

The InChIKey is GFDCBIYOVGVEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-2-3-9-18-32-27(30-26(31-32)17-15-21-10-5-4-6-11-21)19-22-14-16-25(29-20-22)23-12-7-8-13-24(23)28(33)34/h7-8,12-14,16,20-21H,2-6,9-11,15,17-19H2,1H3,(H,33,34).

What are the key properties of 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid?

2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2-cyclohexylethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 18701399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).