(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C25H21F3N8O4 — CID 138517042

About (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138517042) has the molecular formula C25H21F3N8O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138517042
• Molecular Formula: C25H21F3N8O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.16
• IUPAC Name: (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OC[C@H]1O[C@@H](c2nncn2-c2ccc(-n3ccnc3)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C25H21F3N8O4/c26-16-7-13(8-17(27)20(16)28)18-9-36(33-31-18)21-22(38)19(10-37)40-24(23(21)39)25-32-30-12-35(25)15-3-1-14(2-4-15)34-6-5-29-11-34/h1-9,11-12,19,21-24,37-39H,10H2/t19-,21+,22+,23-,24-/m1/s1
• InChIKey: BTIZPBRKVMPUOO-HYPCABPSSA-N
• XLogP: 1.52
• TPSA: 149.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138517042) is (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2-c2ccc(-n3ccnc3)cc2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

What is the InChIKey of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is BTIZPBRKVMPUOO-HYPCABPSSA-N. The full InChI is InChI=1S/C25H21F3N8O4/c26-16-7-13(8-17(27)20(16)28)18-9-36(33-31-18)21-22(38)19(10-37)40-24(23(21)39)25-32-30-12-35(25)15-3-1-14(2-4-15)34-6-5-29-11-34/h1-9,11-12,19,21-24,37-39H,10H2/t19-,21+,22+,23-,24-/m1/s1.

What are the key properties of (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 554.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138517042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).