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

C20H17F3N8O3 — CID 142552641

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

2-(hydroxymethyl)-6-(4-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552641) has the molecular formula C20H17F3N8O3 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(4-pyrazin-2-yl-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-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 142552641
• Molecular Formula: C20H17F3N8O3
• Molecular Weight: 474.40 g/mol
• Exact Mass: 474.14
• IUPAC Name: 2-(hydroxymethyl)-6-(4-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OCC1OC(c2nncn2-c2cnccn2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C20H17F3N8O3/c21-11-3-10(4-12(22)18(11)23)13-7-31(29-27-13)14-5-15(34-16(8-32)19(14)33)20-28-26-9-30(20)17-6-24-1-2-25-17/h1-4,6-7,9,14-16,19,32-33H,5,8H2
• InChIKey: CVDKHXOHAYQCOQ-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 136.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.40
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-pyrazin-2-yl-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-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552641) is 2-(hydroxymethyl)-6-(4-pyrazin-2-yl-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-pyrazin-2-yl-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-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(c2nncn2-c2cnccn2)CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

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

The InChIKey is CVDKHXOHAYQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N8O3/c21-11-3-10(4-12(22)18(11)23)13-7-31(29-27-13)14-5-15(34-16(8-32)19(14)33)20-28-26-9-30(20)17-6-24-1-2-25-17/h1-4,6-7,9,14-16,19,32-33H,5,8H2.

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

2-(hydroxymethyl)-6-(4-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 474.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-(4-pyrazin-2-yl-1,2,4-triazol-3-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).