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

C27H34N8 — CID 19976395

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

5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (PubChem CID 19976395) has the molecular formula C27H34N8 and a molecular weight of 470.63 g/mol. Its IUPAC name is 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
• PubChem CID: 19976395
• Molecular Formula: C27H34N8
• Molecular Weight: 470.63 g/mol
• Exact Mass: 470.29
• IUPAC Name: 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
• SMILES: CCCCCc1nc(CC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C27H34N8/c1-2-3-5-14-26-29-25(17-20-10-6-4-7-11-20)32-35(26)19-21-15-16-24(28-18-21)22-12-8-9-13-23(22)27-30-33-34-31-27/h8-9,12-13,15-16,18,20H,2-7,10-11,14,17,19H2,1H3,(H,30,31,33,34)
• InChIKey: DXTFRJDPJUWARW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.63
LogP ≤ 5	5.42
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 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine?

The IUPAC name of 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine (CID 19976395) is 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine.

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

The canonical SMILES for 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is CCCCCc1nc(CC2CCCCC2)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

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

The InChIKey is DXTFRJDPJUWARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8/c1-2-3-5-14-26-29-25(17-20-10-6-4-7-11-20)32-35(26)19-21-15-16-24(28-18-21)22-12-8-9-13-23(22)27-30-33-34-31-27/h8-9,12-13,15-16,18,20H,2-7,10-11,14,17,19H2,1H3,(H,30,31,33,34).

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

5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine has a molecular weight of 470.63 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(cyclohexylmethyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine is sourced from PubChem (CID 19976395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).