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

C27H34N8 — CID 18700766

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

2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 18700766) has the molecular formula C27H34N8 and a molecular weight of 470.63 g/mol. Its IUPAC name is 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

• Compound Name: 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
• PubChem CID: 18700766
• Molecular Formula: C27H34N8
• Molecular Weight: 470.63 g/mol
• Exact Mass: 470.29
• IUPAC Name: 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
• SMILES: CCCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H34N8/c1-2-3-7-17-35-25(29-24(32-35)18-20-9-5-4-6-10-20)19-21-12-14-22(15-13-21)26-23(11-8-16-28-26)27-30-33-34-31-27/h8,11-16,20H,2-7,9-10,17-19H2,1H3,(H,30,31,33,34)
• InChIKey: QYSQMANRGGPWMM-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 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?

The IUPAC name of 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 18700766) is 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

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

The canonical SMILES for 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is CCCCCn1nc(CC2CCCCC2)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1.

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

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

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

2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)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 2-[4-[[5-(cyclohexylmethyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 18700766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).