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

C25H27F2N7 — CID 19903614

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

5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (PubChem CID 19903614) has the molecular formula C25H27F2N7 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
• PubChem CID: 19903614
• Molecular Formula: C25H27F2N7
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.23
• IUPAC Name: 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
• SMILES: C/C=C/Cc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1
• InChI: InChI=1S/C25H27F2N7/c1-3-5-9-22-28-24(25(26,27)14-4-2)31-34(22)17-19-12-10-18(11-13-19)15-20-7-6-8-21(16-20)23-29-32-33-30-23/h3,5-8,10-13,16H,4,9,14-15,17H2,1-2H3,(H,29,30,32,33)/b5-3+
• InChIKey: KZYWKEHYVACVOZ-HWKANZROSA-N
• XLogP: 5.11
• 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	5.11
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-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole (CID 19903614) is 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole.

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

The canonical SMILES for 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is C/C=C/Cc1nc(C(F)(F)CCC)nn1Cc1ccc(Cc2cccc(-c3nn[nH]n3)c2)cc1.

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

The InChIKey is KZYWKEHYVACVOZ-HWKANZROSA-N. The full InChI is InChI=1S/C25H27F2N7/c1-3-5-9-22-28-24(25(26,27)14-4-2)31-34(22)17-19-12-10-18(11-13-19)15-20-7-6-8-21(16-20)23-29-32-33-30-23/h3,5-8,10-13,16H,4,9,14-15,17H2,1-2H3,(H,29,30,32,33)/b5-3+.

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

5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole has a molecular weight of 463.54 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 19903614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).