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

C23H23F2N3O2 — CID 19750660

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

2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (PubChem CID 19750660) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• PubChem CID: 19750660
• Molecular Formula: C23H23F2N3O2
• Molecular Weight: 411.45 g/mol
• Exact Mass: 411.18
• IUPAC Name: 2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid
• SMILES: C=CCCn1nc(C(F)(F)CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C23H23F2N3O2/c1-3-5-14-28-20(26-22(27-28)23(24,25)4-2)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21(29)30/h3,6-13H,1,4-5,14-15H2,2H3,(H,29,30)
• InChIKey: ABUDLOYRCLVPFF-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.45
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid (CID 19750660) is 2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid.

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

The canonical SMILES for 2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is C=CCCn1nc(C(F)(F)CC)nc1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is ABUDLOYRCLVPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-3-5-14-28-20(26-22(27-28)23(24,25)4-2)15-16-10-12-17(13-11-16)18-8-6-7-9-19(18)21(29)30/h3,6-13H,1,4-5,14-15H2,2H3,(H,29,30).

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

2-[4-[[2-but-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 411.45 g/mol, XLogP of 5.31, 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-3-enyl-5-(1,1-difluoropropyl)-1,2,4-triazol-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19750660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).