(2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H20FN3O6 — CID 57392120

IUPAC(2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCCc2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20FN3O6/c17-9-1-3-11(4-2-9)20-7-10(18-19-20)5-6-25-16-15(24)14(23)13(22)12(8-21)26-16/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
InChIKeyGCCNZCZFHXWVLN-OWYFMNJBSA-N
MW369.35 g/mol
LogP-1.23
Rot. Bonds6

About (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57392120) has the molecular formula C16H20FN3O6 and a molecular weight of 369.35 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57392120
Molecular FormulaC16H20FN3O6
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Name(2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](OCCc2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20FN3O6/c17-9-1-3-11(4-2-9)20-7-10(18-19-20)5-6-25-16-15(24)14(23)13(22)12(8-21)26-16/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
InChIKeyGCCNZCZFHXWVLN-OWYFMNJBSA-N
XLogP-1.23
TPSA130.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57392120) is (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](OCCc2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GCCNZCZFHXWVLN-OWYFMNJBSA-N. The full InChI is InChI=1S/C16H20FN3O6/c17-9-1-3-11(4-2-9)20-7-10(18-19-20)5-6-25-16-15(24)14(23)13(22)12(8-21)26-16/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 369.35 g/mol, XLogP of -1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[2-[1-(4-fluorophenyl)triazol-4-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57392120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).