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

C20H24F5N3O4S — CID 122443545

IUPAC(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOC[C@H]1O[C@H](SC2CCCCC2)[C@H](O)[C@@](F)(N2C=C(c3cc(F)c(F)c(F)c3)N(F)N2)[C@H]1O
InChIInChI=1S/C20H24F5N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-27(26-28(14)25)20(24)17(30)15(9-29)32-19(18(20)31)33-11-4-2-1-3-5-11/h6-8,11,15,17-19,26,29-31H,1-5,9H2/t15-,17+,18+,19-,20+/m1/s1
InChIKeyOGMLPOFQURJLMV-ZKIDJSGLSA-N
MW497.49 g/mol
LogP2.49
Rot. Bonds5

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

(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 122443545) has the molecular formula C20H24F5N3O4S and a molecular weight of 497.49 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID122443545
Molecular FormulaC20H24F5N3O4S
Molecular Weight497.49 g/mol
Exact Mass497.14
IUPAC Name(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOC[C@H]1O[C@H](SC2CCCCC2)[C@H](O)[C@@](F)(N2C=C(c3cc(F)c(F)c(F)c3)N(F)N2)[C@H]1O
InChIInChI=1S/C20H24F5N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-27(26-28(14)25)20(24)17(30)15(9-29)32-19(18(20)31)33-11-4-2-1-3-5-11/h6-8,11,15,17-19,26,29-31H,1-5,9H2/t15-,17+,18+,19-,20+/m1/s1
InChIKeyOGMLPOFQURJLMV-ZKIDJSGLSA-N
XLogP2.49
TPSA88.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 122443545) is (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is OC[C@H]1O[C@H](SC2CCCCC2)[C@H](O)[C@@](F)(N2C=C(c3cc(F)c(F)c(F)c3)N(F)N2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is OGMLPOFQURJLMV-ZKIDJSGLSA-N. The full InChI is InChI=1S/C20H24F5N3O4S/c21-12-6-10(7-13(22)16(12)23)14-8-27(26-28(14)25)20(24)17(30)15(9-29)32-19(18(20)31)33-11-4-2-1-3-5-11/h6-8,11,15,17-19,26,29-31H,1-5,9H2/t15-,17+,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 497.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-cyclohexylsulfanyl-4-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)-2H-triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 122443545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).