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

C16H18F3N3O5 — CID 57397428

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H18F3N3O5/c17-16(18,19)9-3-1-8(2-4-9)10-5-22(21-20-10)6-11-13(24)15(26)14(25)12(7-23)27-11/h1-5,11-15,23-26H,6-7H2/t11-,12-,13-,14-,15-/m1/s1
InChIKeyKWBFSKLNZPGOPH-KJWHEZOQSA-N
MW389.33 g/mol
LogP-0.19
Rot. Bonds4

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

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol (PubChem CID 57397428) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
PubChem CID57397428
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H18F3N3O5/c17-16(18,19)9-3-1-8(2-4-9)10-5-22(21-20-10)6-11-13(24)15(26)14(25)12(7-23)27-11/h1-5,11-15,23-26H,6-7H2/t11-,12-,13-,14-,15-/m1/s1
InChIKeyKWBFSKLNZPGOPH-KJWHEZOQSA-N
XLogP-0.19
TPSA120.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 5-0.19
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
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(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
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57399104
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol (CID 57397428) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol is OC[C@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
The InChIKey is KWBFSKLNZPGOPH-KJWHEZOQSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c17-16(18,19)9-3-1-8(2-4-9)10-5-22(21-20-10)6-11-13(24)15(26)14(25)12(7-23)27-11/h1-5,11-15,23-26H,6-7H2/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol has a molecular weight of 389.33 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 57397428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).