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

C22H22F3N3O4S — CID 122468135

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

(2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468135) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 122468135
• Molecular Formula: C22H22F3N3O4S
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.13
• IUPAC Name: (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1C
• InChI: InChI=1S/C22H22F3N3O4S/c1-10-3-4-13(5-11(10)2)33-22-21(31)19(20(30)17(9-29)32-22)28-8-16(26-27-28)12-6-14(23)18(25)15(24)7-12/h3-8,17,19-22,29-31H,9H2,1-2H3/t17?,19-,20-,21?,22+/m0/s1
• InChIKey: BMBJZBLEQHHVKU-YSZROVPYSA-N
• XLogP: 2.75
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468135) is (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1ccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1C.

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

The InChIKey is BMBJZBLEQHHVKU-YSZROVPYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-10-3-4-13(5-11(10)2)33-22-21(31)19(20(30)17(9-29)32-22)28-8-16(26-27-28)12-6-14(23)18(25)15(24)7-12/h3-8,17,19-22,29-31H,9H2,1-2H3/t17?,19-,20-,21?,22+/m0/s1.

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

(2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 481.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-(3,4-dimethylphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).