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

C28H36N4O2 — CID 139879072

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

3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 139879072) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
• PubChem CID: 139879072
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid
• SMILES: CCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1
• InChI: InChI=1S/C28H36N4O2/c1-2-3-5-10-27-30-26(16-13-21-8-6-4-7-9-21)31-32(27)20-22-11-14-23(15-12-22)25-19-29-18-17-24(25)28(33)34/h11-12,14-15,17-19,21H,2-10,13,16,20H2,1H3,(H,33,34)
• InChIKey: UKUZCKHQACFBEN-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 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid (CID 139879072) is 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid.

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

The canonical SMILES for 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid is CCCCCc1nc(CCC2CCCCC2)nn1Cc1ccc(-c2cnccc2C(=O)O)cc1.

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

The InChIKey is UKUZCKHQACFBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-2-3-5-10-27-30-26(16-13-21-8-6-4-7-9-21)31-32(27)20-22-11-14-23(15-12-22)25-19-29-18-17-24(25)28(33)34/h11-12,14-15,17-19,21H,2-10,13,16,20H2,1H3,(H,33,34).

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

3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic 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 3-[4-[[3-(2-cyclohexylethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 139879072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).