(2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C23H19Cl2F3N6O4 — CID 138516824

About (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138516824) has the molecular formula C23H19Cl2F3N6O4 and a molecular weight of 571.34 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 138516824
• Molecular Formula: C23H19Cl2F3N6O4
• Molecular Weight: 571.34 g/mol
• Exact Mass: 570.08
• IUPAC Name: (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H19Cl2F3N6O4/c1-37-21-19(33-7-16(31-32-33)10-4-14(26)18(28)15(27)5-10)20(36)17(8-35)38-22(21)23-29-9-30-34(23)11-2-3-12(24)13(25)6-11/h2-7,9,17,19-22,35-36H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: HUVBMLPDIMKUEE-WHCFWRGISA-N
• XLogP: 3.30
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.34
LogP ≤ 5	3.30
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 (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138516824) is (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is HUVBMLPDIMKUEE-WHCFWRGISA-N. The full InChI is InChI=1S/C23H19Cl2F3N6O4/c1-37-21-19(33-7-16(31-32-33)10-4-14(26)18(28)15(27)5-10)20(36)17(8-35)38-22(21)23-29-9-30-34(23)11-2-3-12(24)13(25)6-11/h2-7,9,17,19-22,35-36H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1.

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

(2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 571.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6S)-6-[2-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138516824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).