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

C24H22ClF3N6O4 — CID 138516963

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

(2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138516963) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 138516963
• Molecular Formula: C24H22ClF3N6O4
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.13
• IUPAC Name: (2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1cccc(Cl)c1
• InChI: InChI=1S/C24H22ClF3N6O4/c1-2-37-22-20(33-9-17(31-32-33)12-6-15(26)19(28)16(27)7-12)21(36)18(10-35)38-23(22)24-29-11-30-34(24)14-5-3-4-13(25)8-14/h3-9,11,18,20-23,35-36H,2,10H2,1H3/t18-,20+,21+,22-,23-/m1/s1
• InChIKey: IFFCXIMJTPQMLP-YDXQKAQTSA-N
• XLogP: 3.04
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	3.04
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-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138516963) is (2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-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-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ncnn1-c1cccc(Cl)c1.

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

The InChIKey is IFFCXIMJTPQMLP-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c1-2-37-22-20(33-9-17(31-32-33)12-6-15(26)19(28)16(27)7-12)21(36)18(10-35)38-23(22)24-29-11-30-34(24)14-5-3-4-13(25)8-14/h3-9,11,18,20-23,35-36H,2,10H2,1H3/t18-,20+,21+,22-,23-/m1/s1.

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

(2R,3R,4S,5R,6S)-6-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 550.93 g/mol, XLogP of 3.04, 7 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-chlorophenyl)-1,2,4-triazol-3-yl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138516963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).