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

C28H24F3N7O3 — CID 142552477

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

2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552477) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 142552477
• Molecular Formula: C28H24F3N7O3
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.19
• IUPAC Name: 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OCC1OC(c2nncn2-c2ccc(Cc3ccncc3)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C28H24F3N7O3/c29-20-10-18(11-21(30)26(20)31)22-13-38(36-34-22)23-12-24(41-25(14-39)27(23)40)28-35-33-15-37(28)19-3-1-16(2-4-19)9-17-5-7-32-8-6-17/h1-8,10-11,13,15,23-25,27,39-40H,9,12,14H2
• InChIKey: LFSUJACRGYBSEZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552477) is 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(c2nncn2-c2ccc(Cc3ccncc3)cc2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

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

The InChIKey is LFSUJACRGYBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c29-20-10-18(11-21(30)26(20)31)22-13-38(36-34-22)23-12-24(41-25(14-39)27(23)40)28-35-33-15-37(28)19-3-1-16(2-4-19)9-17-5-7-32-8-6-17/h1-8,10-11,13,15,23-25,27,39-40H,9,12,14H2.

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

2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 563.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[4-[4-(pyridin-4-ylmethyl)phenyl]-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).