6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C22H18F4N6O3 — CID 142552321

About 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552321) has the molecular formula C22H18F4N6O3 and a molecular weight of 490.42 g/mol. Its IUPAC name is 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 142552321
• Molecular Formula: C22H18F4N6O3
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.14
• IUPAC Name: 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OCC1OC(c2nncn2-c2ccc(F)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C22H18F4N6O3/c23-12-1-3-13(4-2-12)31-10-27-29-22(31)18-7-17(21(34)19(9-33)35-18)32-8-16(28-30-32)11-5-14(24)20(26)15(25)6-11/h1-6,8,10,17-19,21,33-34H,7,9H2
• InChIKey: LXWUQWVGECHXPG-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552321) is 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(c2nncn2-c2ccc(F)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is LXWUQWVGECHXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O3/c23-12-1-3-13(4-2-12)31-10-27-29-22(31)18-7-17(21(34)19(9-33)35-18)32-8-16(28-30-32)11-5-14(24)20(26)15(25)6-11/h1-6,8,10,17-19,21,33-34H,7,9H2.

What are the key properties of 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 490.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).