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

C26H32N4O2 — CID 19976708

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

2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (PubChem CID 19976708) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
• PubChem CID: 19976708
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
• SMILES: CCCCCc1nc(C2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1
• InChI: InChI=1S/C26H32N4O2/c1-2-3-5-14-24-28-25(20-10-6-4-7-11-20)29-30(24)18-19-15-16-23(27-17-19)21-12-8-9-13-22(21)26(31)32/h8-9,12-13,15-17,20H,2-7,10-11,14,18H2,1H3,(H,31,32)
• InChIKey: GUFNNBGSDNEGAC-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.87
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-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid?

The IUPAC name of 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid (CID 19976708) is 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid.

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

The canonical SMILES for 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is CCCCCc1nc(C2CCCCC2)nn1Cc1ccc(-c2ccccc2C(=O)O)nc1.

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

The InChIKey is GUFNNBGSDNEGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-2-3-5-14-24-28-25(20-10-6-4-7-11-20)29-30(24)18-19-15-16-23(27-17-19)21-12-8-9-13-22(21)26(31)32/h8-9,12-13,15-17,20H,2-7,10-11,14,18H2,1H3,(H,31,32).

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

2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid has a molecular weight of 432.57 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 19976708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).