5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C25H27F2N7 — CID 67869723

About 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67869723) has the molecular formula C25H27F2N7 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
• PubChem CID: 67869723
• Molecular Formula: C25H27F2N7
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.23
• IUPAC Name: 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
• SMILES: CC=CCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H27F2N7/c1-3-5-11-22-28-24(25(26,27)16-6-4-2)31-34(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-29-32-33-30-23/h3,5,7-10,12-15H,4,6,11,16-17H2,1-2H3,(H,29,30,32,33)
• InChIKey: HFMBWNWADKEZMB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 67869723) is 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CC=CCc1nc(C(F)(F)CCCC)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is HFMBWNWADKEZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7/c1-3-5-11-22-28-24(25(26,27)16-6-4-2)31-34(22)17-18-12-14-19(15-13-18)20-9-7-8-10-21(20)23-29-32-33-30-23/h3,5,7-10,12-15H,4,6,11,16-17H2,1-2H3,(H,29,30,32,33).

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

5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 463.54 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[5-but-2-enyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67869723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).