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

C23H21F3N6O4 — CID 142552436

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

2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552436) has the molecular formula C23H21F3N6O4 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 142552436
• Molecular Formula: C23H21F3N6O4
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: COc1ccccc1-n1cnnc1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1
• InChI: InChI=1S/C23H21F3N6O4/c1-35-18-5-3-2-4-16(18)31-11-27-29-23(31)19-8-17(22(34)20(10-33)36-19)32-9-15(28-30-32)12-6-13(24)21(26)14(25)7-12/h2-7,9,11,17,19-20,22,33-34H,8,10H2,1H3
• InChIKey: YDDXOKDSZHAUQT-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	2.38
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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552436) is 2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COc1ccccc1-n1cnnc1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1.

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

The InChIKey is YDDXOKDSZHAUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O4/c1-35-18-5-3-2-4-16(18)31-11-27-29-23(31)19-8-17(22(34)20(10-33)36-19)32-9-15(28-30-32)12-6-13(24)21(26)14(25)7-12/h2-7,9,11,17,19-20,22,33-34H,8,10H2,1H3.

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

2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 502.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).