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

C21H18Cl2F3N3O4S — CID 122468138

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

(2R,4S,5R)-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468138) has the molecular formula C21H18Cl2F3N3O4S and a molecular weight of 536.36 g/mol. Its IUPAC name is (2R,4S,5R)-2-[(3,4-dichlorophenyl)methylsulfanyl]-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-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 122468138
• Molecular Formula: C21H18Cl2F3N3O4S
• Molecular Weight: 536.36 g/mol
• Exact Mass: 535.03
• IUPAC Name: (2R,4S,5R)-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](SCc2ccc(Cl)c(Cl)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C21H18Cl2F3N3O4S/c22-11-2-1-9(3-12(11)23)8-34-21-20(32)18(19(31)16(7-30)33-21)29-6-15(27-28-29)10-4-13(24)17(26)14(25)5-10/h1-6,16,18-21,30-32H,7-8H2/t16?,18-,19-,20?,21+/m0/s1
• InChIKey: MNGUUJXHFACEIO-BVPMPBNFSA-N
• XLogP: 3.58
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.36
LogP ≤ 5	3.58
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-dichlorophenyl)methylsulfanyl]-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-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468138) is (2R,4S,5R)-2-[(3,4-dichlorophenyl)methylsulfanyl]-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-dichlorophenyl)methylsulfanyl]-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-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](SCc2ccc(Cl)c(Cl)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is MNGUUJXHFACEIO-BVPMPBNFSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O4S/c22-11-2-1-9(3-12(11)23)8-34-21-20(32)18(19(31)16(7-30)33-21)29-6-15(27-28-29)10-4-13(24)17(26)14(25)5-10/h1-6,16,18-21,30-32H,7-8H2/t16?,18-,19-,20?,21+/m0/s1.

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

(2R,4S,5R)-2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 536.36 g/mol, XLogP of 3.58, 6 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-dichlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).