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

C15H16F3N3O4S — CID 88935088

IUPAC(3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@@H](S)C(O)C(n2cc(-c3ccccc3C(F)(F)F)nn2)[C@H]1O
InChIInChI=1S/C15H16F3N3O4S/c16-15(17,18)8-4-2-1-3-7(8)9-5-21(20-19-9)11-12(23)10(6-22)25-14(26)13(11)24/h1-5,10-14,22-24,26H,6H2/t10?,11?,12-,13?,14-/m0/s1
InChIKeyQCEQWNQNGGQZKM-GPCCPQHFSA-N
MW391.37 g/mol
LogP0.87
Rot. Bonds3

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

(3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol (PubChem CID 88935088) has the molecular formula C15H16F3N3O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol
PubChem CID88935088
Molecular FormulaC15H16F3N3O4S
Molecular Weight391.37 g/mol
Exact Mass391.08
IUPAC Name(3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@@H](S)C(O)C(n2cc(-c3ccccc3C(F)(F)F)nn2)[C@H]1O
InChIInChI=1S/C15H16F3N3O4S/c16-15(17,18)8-4-2-1-3-7(8)9-5-21(20-19-9)11-12(23)10(6-22)25-14(26)13(11)24/h1-5,10-14,22-24,26H,6H2/t10?,11?,12-,13?,14-/m0/s1
InChIKeyQCEQWNQNGGQZKM-GPCCPQHFSA-N
XLogP0.87
TPSA100.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol (CID 88935088) is (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol is OCC1O[C@@H](S)C(O)C(n2cc(-c3ccccc3C(F)(F)F)nn2)[C@H]1O.
What is the InChIKey of (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol?
The InChIKey is QCEQWNQNGGQZKM-GPCCPQHFSA-N. The full InChI is InChI=1S/C15H16F3N3O4S/c16-15(17,18)8-4-2-1-3-7(8)9-5-21(20-19-9)11-12(23)10(6-22)25-14(26)13(11)24/h1-5,10-14,22-24,26H,6H2/t10?,11?,12-,13?,14-/m0/s1.
What are the key properties of (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol?
(3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol has a molecular weight of 391.37 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-(hydroxymethyl)-6-sulfanyl-4-[4-[2-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 88935088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).