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

C23H28N8 — CID 19976593

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

2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine (PubChem CID 19976593) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
• PubChem CID: 19976593
• Molecular Formula: C23H28N8
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.24
• IUPAC Name: 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine
• SMILES: CCCCCc1nc(C(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C23H28N8/c1-4-5-6-11-21-25-22(16(2)3)28-31(21)15-18-13-12-17(14-24-18)19-9-7-8-10-20(19)23-26-29-30-27-23/h7-10,12-14,16H,4-6,11,15H2,1-3H3,(H,26,27,29,30)
• InChIKey: VJUNYBGVDZNQFY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	4.42
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 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine?

The IUPAC name of 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine (CID 19976593) is 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

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

The canonical SMILES for 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine is CCCCCc1nc(C(C)C)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.

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

The InChIKey is VJUNYBGVDZNQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-4-5-6-11-21-25-22(16(2)3)28-31(21)15-18-13-12-17(14-24-18)19-9-7-8-10-20(19)23-26-29-30-27-23/h7-10,12-14,16H,4-6,11,15H2,1-3H3,(H,26,27,29,30).

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

2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine has a molecular weight of 416.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-pentyl-3-propan-2-yl-1,2,4-triazol-1-yl)methyl]-5-[2-(2H-tetrazol-5-yl)phenyl]pyridine is sourced from PubChem (CID 19976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).