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

C15H16F3N3O5 — CID 46893411

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H16F3N3O5/c16-15(17,18)8-3-1-7(2-4-8)9-5-21(20-19-9)14-13(25)12(24)11(23)10(6-22)26-14/h1-5,10-14,22-25H,6H2/t10-,11-,12+,13+,14+/m1/s1
InChIKeyFPLARQHVEGXNTM-DGTMBMJNSA-N
MW375.30 g/mol
LogP-0.06
Rot. Bonds3

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

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 46893411) has the molecular formula C15H16F3N3O5 and a molecular weight of 375.30 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID46893411
Molecular FormulaC15H16F3N3O5
Molecular Weight375.30 g/mol
Exact Mass375.10
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H16F3N3O5/c16-15(17,18)8-3-1-7(2-4-8)9-5-21(20-19-9)14-13(25)12(24)11(23)10(6-22)26-14/h1-5,10-14,22-25H,6H2/t10-,11-,12+,13+,14+/m1/s1
InChIKeyFPLARQHVEGXNTM-DGTMBMJNSA-N
XLogP-0.06
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
1-beta-D-glucopyranosyl-4-naphthalen-1-yl-1H-1,2,3-triazole
CID 44620950
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
N-[(4-Phenyl-1h-1,2,3-Triazol-1-Yl)acetyl]-Beta-D-Glucopyranosylamine
CID 24757924
1-beta-D-glucopyranosyl-4-naphthalen-2-yl-1H-1,2,3-triazole
CID 44620949
4-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
CID 24823300
4-[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
CID 24823479
4-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]benzenesulfonamide
CID 24823632
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-pyridin-3-yltriazol-1-yl)oxane-3,4,5-triol
CID 57393888
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57393889
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol (CID 46893411) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol is OC[C@H]1O[C@H](n2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is FPLARQHVEGXNTM-DGTMBMJNSA-N. The full InChI is InChI=1S/C15H16F3N3O5/c16-15(17,18)8-3-1-7(2-4-8)9-5-21(20-19-9)14-13(25)12(24)11(23)10(6-22)26-14/h1-5,10-14,22-25H,6H2/t10-,11-,12+,13+,14+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 375.30 g/mol, XLogP of -0.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 46893411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).