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

C22H22F3N3O5S — CID 122468136

IUPAC(2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCOc1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
InChIInChI=1S/C22H22F3N3O5S/c1-2-32-12-4-3-5-13(8-12)34-22-21(31)19(20(30)17(10-29)33-22)28-9-16(26-27-28)11-6-14(23)18(25)15(24)7-11/h3-9,17,19-22,29-31H,2,10H2,1H3/t17?,19-,20-,21?,22+/m0/s1
InChIKeyRYVTYDFASQLSIV-YSZROVPYSA-N
MW497.50 g/mol
LogP2.53
Rot. Bonds7

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

(2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468136) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID122468136
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name(2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCCOc1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
InChIInChI=1S/C22H22F3N3O5S/c1-2-32-12-4-3-5-13(8-12)34-22-21(31)19(20(30)17(10-29)33-22)28-9-16(26-27-28)11-6-14(23)18(25)15(24)7-11/h3-9,17,19-22,29-31H,2,10H2,1H3/t17?,19-,20-,21?,22+/m0/s1
InChIKeyRYVTYDFASQLSIV-YSZROVPYSA-N
XLogP2.53
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol
CID 137655036
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-[3-(difluoromethoxy)phenyl]triazol-1-yl]-4-hydroxyoxan-3-yl]sulfanyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 155797812
(2~{R},3~{R},4~{S},5~{R},6~{S})-4-[4-[3,4-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyl-oxane-3,5-diol
CID 137645144
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxan-2-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(4-phenoxyphenyl)triazol-1-yl]oxane-3,5-diol
CID 71562126
5,6-difluoro-3-[[(2S,3R,4S,5S,6R)-2-[[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethyl]chromen-2-one
CID 137645903
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 38
CID 122467999
US10774102, Example 66
CID 122468011
US10774102, Example 78
CID 122468045
US10774102, Example 40
CID 122468091
US10774102, Example 13
CID 122468111

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468136) is (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CCOc1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1.
What is the InChIKey of (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is RYVTYDFASQLSIV-YSZROVPYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-2-32-12-4-3-5-13(8-12)34-22-21(31)19(20(30)17(10-29)33-22)28-9-16(26-27-28)11-6-14(23)18(25)15(24)7-11/h3-9,17,19-22,29-31H,2,10H2,1H3/t17?,19-,20-,21?,22+/m0/s1.
What are the key properties of (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 497.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-(3-ethoxyphenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).