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

C22H22F3N3O4S — CID 122468091

IUPAC(3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](SCCc2ccccc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H22F3N3O4S/c23-14-8-13(9-15(24)18(14)25)16-10-28(27-26-16)19-20(30)17(11-29)32-22(21(19)31)33-7-6-12-4-2-1-3-5-12/h1-5,8-10,17,19-22,29-31H,6-7,11H2/t17?,19-,20-,21?,22+/m0/s1
InChIKeyZELJSPUTDXDRJU-YSZROVPYSA-N
MW481.50 g/mol
LogP2.32
Rot. Bonds7

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

(3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468091) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468091
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name(3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOCC1O[C@H](SCCc2ccccc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H22F3N3O4S/c23-14-8-13(9-15(24)18(14)25)16-10-28(27-26-16)19-20(30)17(11-29)32-22(21(19)31)33-7-6-12-4-2-1-3-5-12/h1-5,8-10,17,19-22,29-31H,6-7,11H2/t17?,19-,20-,21?,22+/m0/s1
InChIKeyZELJSPUTDXDRJU-YSZROVPYSA-N
XLogP2.32
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468091) is (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](SCCc2ccccc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is ZELJSPUTDXDRJU-YSZROVPYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c23-14-8-13(9-15(24)18(14)25)16-10-28(27-26-16)19-20(30)17(11-29)32-22(21(19)31)33-7-6-12-4-2-1-3-5-12/h1-5,8-10,17,19-22,29-31H,6-7,11H2/t17?,19-,20-,21?,22+/m0/s1.
What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 481.50 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-(hydroxymethyl)-6-(2-phenylethylsulfanyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).