2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

C25H25F2N3O2 — CID 19750480

About 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid

2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750480) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19750480
• Molecular Formula: C25H25F2N3O2
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.19
• IUPAC Name: 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• SMILES: CC#CCn1nc(C(F)(F)CCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C25H25F2N3O2/c1-3-5-15-25(26,27)24-28-22(30(29-24)16-6-4-2)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23(31)32/h7-14H,3,5,15-17H2,1-2H3,(H,31,32)
• InChIKey: AVQOFGDBEUKEDM-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750480) is 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is CC#CCn1nc(C(F)(F)CCCC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid?

The InChIKey is AVQOFGDBEUKEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-3-5-15-25(26,27)24-28-22(30(29-24)16-6-4-2)17-18-11-13-19(14-12-18)20-9-7-8-10-21(20)23(31)32/h7-14H,3,5,15-17H2,1-2H3,(H,31,32).

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

2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 437.49 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-but-2-ynyl-5-(1,1-difluoropentyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).