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

C28H30N8 — CID 19976816

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

3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine (PubChem CID 19976816) has the molecular formula C28H30N8 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

• Compound Name: 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
• PubChem CID: 19976816
• Molecular Formula: C28H30N8
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.26
• IUPAC Name: 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine
• SMILES: CCCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H30N8/c1-2-3-5-10-27-30-26(16-13-21-8-6-4-7-9-21)33-36(27)20-22-11-14-23(15-12-22)25-19-29-18-17-24(25)28-31-34-35-32-28/h4,6-9,11-12,14-15,17-19H,2-3,5,10,13,16,20H2,1H3,(H,31,32,34,35)
• InChIKey: KBXAPXZZRWVEFA-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.09
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-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine?

The IUPAC name of 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine (CID 19976816) is 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine.

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

The canonical SMILES for 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine is CCCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1.

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

The InChIKey is KBXAPXZZRWVEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8/c1-2-3-5-10-27-30-26(16-13-21-8-6-4-7-9-21)33-36(27)20-22-11-14-23(15-12-22)25-19-29-18-17-24(25)28-31-34-35-32-28/h4,6-9,11-12,14-15,17-19H,2-3,5,10,13,16,20H2,1H3,(H,31,32,34,35).

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

3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine has a molecular weight of 478.60 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-pentyl-3-(2-phenylethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-4-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 19976816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).