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

C22H17Cl2F3N6O4 — CID 138516704

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

(2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516704) has the molecular formula C22H17Cl2F3N6O4 and a molecular weight of 557.32 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516704
• Molecular Formula: C22H17Cl2F3N6O4
• Molecular Weight: 557.32 g/mol
• Exact Mass: 556.06
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OC[C@H]1O[C@@H](c2ncnn2-c2cc(Cl)ccc2Cl)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C22H17Cl2F3N6O4/c23-10-1-2-11(24)15(5-10)33-22(28-8-29-33)21-20(36)18(19(35)16(7-34)37-21)32-6-14(30-31-32)9-3-12(25)17(27)13(26)4-9/h1-6,8,16,18-21,34-36H,7H2/t16-,18+,19+,20-,21-/m1/s1
• InChIKey: NDWVMRYMUOYREG-OBJCFNGXSA-N
• XLogP: 2.65
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.32
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
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 (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516704) is (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](c2ncnn2-c2cc(Cl)ccc2Cl)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is NDWVMRYMUOYREG-OBJCFNGXSA-N. The full InChI is InChI=1S/C22H17Cl2F3N6O4/c23-10-1-2-11(24)15(5-10)33-22(28-8-29-33)21-20(36)18(19(35)16(7-34)37-21)32-6-14(30-31-32)9-3-12(25)17(27)13(26)4-9/h1-6,8,16,18-21,34-36H,7H2/t16-,18+,19+,20-,21-/m1/s1.

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

(2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 557.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[2-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).