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

C24H28F2N8 — CID 18700964

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

2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (PubChem CID 18700964) has the molecular formula C24H28F2N8 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine.

Molecular Properties

• Compound Name: 2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
• PubChem CID: 18700964
• Molecular Formula: C24H28F2N8
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.24
• IUPAC Name: 2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine
• SMILES: CCCCCn1nc(C(F)(F)CCC)nc1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C24H28F2N8/c1-3-5-6-15-34-20(28-23(31-34)24(25,26)13-4-2)16-17-9-11-18(12-10-17)21-19(8-7-14-27-21)22-29-32-33-30-22/h7-12,14H,3-6,13,15-16H2,1-2H3,(H,29,30,32,33)
• InChIKey: MWUUWDGVIBFRPL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.19
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-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?

The IUPAC name of 2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine (CID 18700964) is 2-[4-[[5-(1,1-difluorobutyl)-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-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine?

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

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

The InChIKey is MWUUWDGVIBFRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8/c1-3-5-6-15-34-20(28-23(31-34)24(25,26)13-4-2)16-17-9-11-18(12-10-17)21-19(8-7-14-27-21)22-29-32-33-30-22/h7-12,14H,3-6,13,15-16H2,1-2H3,(H,29,30,32,33).

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

2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine has a molecular weight of 466.54 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(1,1-difluorobutyl)-2-pentyl-1,2,4-triazol-3-yl]methyl]phenyl]-3-(2H-tetrazol-5-yl)pyridine is sourced from PubChem (CID 18700964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).