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

C25H32N8 — CID 18701260

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

3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine (PubChem CID 18701260) has the molecular formula C25H32N8 and a molecular weight of 444.59 g/mol. Its IUPAC name is 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

• Compound Name: 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
• PubChem CID: 18701260
• Molecular Formula: C25H32N8
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.27
• IUPAC Name: 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
• SMILES: CCCCCc1nc(Cc2ccc(-c3cnccc3-c3nn[nH]n3)cc2)n(CCCCC)n1
• InChI: InChI=1S/C25H32N8/c1-3-5-7-9-23-27-24(33(30-23)16-8-6-4-2)17-19-10-12-20(13-11-19)22-18-26-15-14-21(22)25-28-31-32-29-25/h10-15,18H,3-9,16-17H2,1-2H3,(H,28,29,31,32)
• InChIKey: NCDJWUDHDXJQNC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	5.03
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 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine?

The IUPAC name of 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine (CID 18701260) is 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine.

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

The canonical SMILES for 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine is CCCCCc1nc(Cc2ccc(-c3cnccc3-c3nn[nH]n3)cc2)n(CCCCC)n1.

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

The InChIKey is NCDJWUDHDXJQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8/c1-3-5-7-9-23-27-24(33(30-23)16-8-6-4-2)17-19-10-12-20(13-11-19)22-18-26-15-14-21(22)25-28-31-32-29-25/h10-15,18H,3-9,16-17H2,1-2H3,(H,28,29,31,32).

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

3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine has a molecular weight of 444.59 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,5-dipentyl-1,2,4-triazol-3-yl)methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 18701260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).