5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid

C23H17Cl2F3N6O5 — CID 142552205

About 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid

5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid (PubChem CID 142552205) has the molecular formula C23H17Cl2F3N6O5 and a molecular weight of 585.33 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
• PubChem CID: 142552205
• Molecular Formula: C23H17Cl2F3N6O5
• Molecular Weight: 585.33 g/mol
• Exact Mass: 584.06
• IUPAC Name: 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid
• SMILES: O=C(O)c1nnn(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H17Cl2F3N6O5/c24-11-2-1-9(3-12(11)25)21-20(23(37)38)30-32-34(21)18-6-16(22(36)17(8-35)39-18)33-7-15(29-31-33)10-4-13(26)19(28)14(27)5-10/h1-5,7,16-18,22,35-36H,6,8H2,(H,37,38)
• InChIKey: GBQVTXGNHYUJJU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 148.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.33
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?

The IUPAC name of 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid (CID 142552205) is 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid.

What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?

The canonical SMILES for 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid is O=C(O)c1nnn(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?

The InChIKey is GBQVTXGNHYUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N6O5/c24-11-2-1-9(3-12(11)25)21-20(23(37)38)30-32-34(21)18-6-16(22(36)17(8-35)39-18)33-7-15(29-31-33)10-4-13(26)19(28)14(27)5-10/h1-5,7,16-18,22,35-36H,6,8H2,(H,37,38).

What are the key properties of 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid?

5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid has a molecular weight of 585.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-1-[5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 142552205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).