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

C25H24ClF3N6O5 — CID 138517020

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

(2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138517020) has the molecular formula C25H24ClF3N6O5 and a molecular weight of 580.95 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 138517020
• Molecular Formula: C25H24ClF3N6O5
• Molecular Weight: 580.95 g/mol
• Exact Mass: 580.14
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: COCCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1n1nncc1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H24ClF3N6O5/c1-38-5-6-39-24-22(34-11-18(31-33-34)14-8-16(27)21(29)17(28)9-14)23(37)20(12-36)40-25(24)35-19(10-30-32-35)13-3-2-4-15(26)7-13/h2-4,7-11,20,22-25,36-37H,5-6,12H2,1H3/t20-,22+,23+,24-,25-/m1/s1
• InChIKey: GMTSYIASDIXGND-HSQNVRHTSA-N
• XLogP: 2.80
• TPSA: 129.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.95
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138517020) is (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COCCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1n1nncc1-c1cccc(Cl)c1.

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

The InChIKey is GMTSYIASDIXGND-HSQNVRHTSA-N. The full InChI is InChI=1S/C25H24ClF3N6O5/c1-38-5-6-39-24-22(34-11-18(31-33-34)14-8-16(27)21(29)17(28)9-14)23(37)20(12-36)40-25(24)35-19(10-30-32-35)13-3-2-4-15(26)7-13/h2-4,7-11,20,22-25,36-37H,5-6,12H2,1H3/t20-,22+,23+,24-,25-/m1/s1.

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

(2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 580.95 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[5-(3-chlorophenyl)triazol-1-yl]-2-(hydroxymethyl)-5-(2-methoxyethoxy)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138517020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).