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

C21H19ClF3N3O4S — CID 155657378

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

(2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 155657378) has the molecular formula C21H19ClF3N3O4S and a molecular weight of 501.91 g/mol. Its IUPAC name is (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 155657378
• Molecular Formula: C21H19ClF3N3O4S
• Molecular Weight: 501.91 g/mol
• Exact Mass: 501.07
• IUPAC Name: (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](SCc2ccc(Cl)cc2)[C@@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C21H19ClF3N3O4S/c22-12-3-1-10(2-4-12)9-33-21-20(31)18(19(30)16(8-29)32-21)28-7-15(26-27-28)11-5-13(23)17(25)14(24)6-11/h1-7,16,18-21,29-31H,8-9H2/t16?,18?,19-,20-,21+/m0/s1
• InChIKey: NSQMFHFDQQSOJS-ZRTAOYRGSA-N
• XLogP: 2.93
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.91
LogP ≤ 5	2.93
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-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 155657378) is (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-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-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](SCc2ccc(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-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is NSQMFHFDQQSOJS-ZRTAOYRGSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4S/c22-12-3-1-10(2-4-12)9-33-21-20(31)18(19(30)16(8-29)32-21)28-7-15(26-27-28)11-5-13(23)17(25)14(24)6-11/h1-7,16,18-21,29-31H,8-9H2/t16?,18?,19-,20-,21+/m0/s1.

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

(2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 501.91 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-2-[(4-chlorophenyl)methylsulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 155657378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).