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

C20H16ClF4N3O4S — CID 122468010

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

(2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468010) has the molecular formula C20H16ClF4N3O4S and a molecular weight of 505.88 g/mol. Its IUPAC name is (2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 122468010
• Molecular Formula: C20H16ClF4N3O4S
• Molecular Weight: 505.88 g/mol
• Exact Mass: 505.05
• IUPAC Name: (2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](Sc2cc(Cl)ccc2F)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C20H16ClF4N3O4S/c21-9-1-2-10(22)15(5-9)33-20-19(31)17(18(30)14(7-29)32-20)28-6-13(26-27-28)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,29-31H,7H2/t14?,17-,18-,19?,20+/m0/s1
• InChIKey: CBRNAYMAUVRFSI-MKZLOUGKSA-N
• XLogP: 2.93
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.88
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,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468010) is (2R,4S,5R)-2-(5-chloro-2-fluorophenyl)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-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cc(Cl)ccc2F)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-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is CBRNAYMAUVRFSI-MKZLOUGKSA-N. The full InChI is InChI=1S/C20H16ClF4N3O4S/c21-9-1-2-10(22)15(5-9)33-20-19(31)17(18(30)14(7-29)32-20)28-6-13(26-27-28)8-3-11(23)16(25)12(24)4-8/h1-6,14,17-20,29-31H,7H2/t14?,17-,18-,19?,20+/m0/s1.

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

(2R,4S,5R)-2-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 505.88 g/mol, XLogP of 2.93, 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-(5-chloro-2-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).