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

C22H21ClF3N3O4S — CID 155657387

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

(2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 155657387) has the molecular formula C22H21ClF3N3O4S and a molecular weight of 515.94 g/mol. Its IUPAC name is (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 155657387
• Molecular Formula: C22H21ClF3N3O4S
• Molecular Weight: 515.94 g/mol
• Exact Mass: 515.09
• IUPAC Name: (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](SCCc2ccc(Cl)cc2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C22H21ClF3N3O4S/c23-13-3-1-11(2-4-13)5-6-34-22-21(32)19(20(31)17(10-30)33-22)29-9-16(27-28-29)12-7-14(24)18(26)15(25)8-12/h1-4,7-9,17,19-22,30-32H,5-6,10H2/t17?,19?,20-,21-,22+/m0/s1
• InChIKey: BPHKJHCHXXEDCZ-JYACULSFSA-N
• XLogP: 2.97
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.94
LogP ≤ 5	2.97
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,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 155657387) is (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](SCCc2ccc(Cl)cc2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

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

The InChIKey is BPHKJHCHXXEDCZ-JYACULSFSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4S/c23-13-3-1-11(2-4-13)5-6-34-22-21(32)19(20(31)17(10-30)33-22)29-9-16(27-28-29)12-7-14(24)18(26)15(25)8-12/h1-4,7-9,17,19-22,30-32H,5-6,10H2/t17?,19?,20-,21-,22+/m0/s1.

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

(2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 515.94 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-[2-(4-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 155657387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).