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

C26H31F2N7 — CID 19904206

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

5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19904206) has the molecular formula C26H31F2N7 and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
• PubChem CID: 19904206
• Molecular Formula: C26H31F2N7
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.26
• IUPAC Name: 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
• SMILES: CCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H31F2N7/c1-3-5-6-11-23-29-25(26(27,28)16-4-2)32-35(23)18-20-14-12-19(13-15-20)17-21-9-7-8-10-22(21)24-30-33-34-31-24/h7-10,12-15H,3-6,11,16-18H2,1-2H3,(H,30,31,33,34)
• InChIKey: AYRSMICDOYNWRA-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19904206) is 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is CCCCCc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is AYRSMICDOYNWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7/c1-3-5-6-11-23-29-25(26(27,28)16-4-2)32-35(23)18-20-14-12-19(13-15-20)17-21-9-7-8-10-22(21)24-30-33-34-31-24/h7-10,12-15H,3-6,11,16-18H2,1-2H3,(H,30,31,33,34).

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

5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 479.58 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[4-[[3-(1,1-difluorobutyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19904206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).