3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid

C21H18F3N3O6S — CID 122468086

IUPAC3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
InChIInChI=1S/C21H18F3N3O6S/c22-12-5-10(6-13(23)16(12)24)14-7-27(26-25-14)17-18(29)15(8-28)33-21(19(17)30)34-11-3-1-2-9(4-11)20(31)32/h1-7,15,17-19,21,28-30H,8H2,(H,31,32)/t15?,17-,18-,19?,21+/m0/s1
InChIKeyAMNYZMMQJMQUNE-PVKHWRBGSA-N
MW497.45 g/mol
LogP1.83
Rot. Bonds6

About 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid

3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid (PubChem CID 122468086) has the molecular formula C21H18F3N3O6S and a molecular weight of 497.45 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid
PubChem CID122468086
Molecular FormulaC21H18F3N3O6S
Molecular Weight497.45 g/mol
Exact Mass497.09
IUPAC Name3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1cccc(S[C@H]2OC(CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)c1
InChIInChI=1S/C21H18F3N3O6S/c22-12-5-10(6-13(23)16(12)24)14-7-27(26-25-14)17-18(29)15(8-28)33-21(19(17)30)34-11-3-1-2-9(4-11)20(31)32/h1-7,15,17-19,21,28-30H,8H2,(H,31,32)/t15?,17-,18-,19?,21+/m0/s1
InChIKeyAMNYZMMQJMQUNE-PVKHWRBGSA-N
XLogP1.83
TPSA137.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 51.83
H-Bond Donors ≤ 54
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
(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
US10774102, Example 29
CID 122467993
US10774102, Example 27
CID 122467994
US10774102, Example 38
CID 122467999
US10774102, Example 66
CID 122468011
US10774102, Example 72
CID 122468051
US10774102, Example 13
CID 122468111
US10774102, Example 1
CID 122468135
US10774102, Example 30
CID 122468217
US10774102, Example 68
CID 122468227
US10774102, Example 14
CID 140821063

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid?
The IUPAC name of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid (CID 122468086) is 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid is O=C(O)c1cccc(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 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid?
The InChIKey is AMNYZMMQJMQUNE-PVKHWRBGSA-N. The full InChI is InChI=1S/C21H18F3N3O6S/c22-12-5-10(6-13(23)16(12)24)14-7-27(26-25-14)17-18(29)15(8-28)33-21(19(17)30)34-11-3-1-2-9(4-11)20(31)32/h1-7,15,17-19,21,28-30H,8H2,(H,31,32)/t15?,17-,18-,19?,21+/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid?
3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid has a molecular weight of 497.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 122468086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).