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

C24H23F3N6O4 — CID 138516513

IUPAC(2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1C
InChIInChI=1S/C24H23F3N6O4/c1-11-3-4-14(5-12(11)2)32-10-28-30-24(32)23-22(36)20(21(35)18(9-34)37-23)33-8-17(29-31-33)13-6-15(25)19(27)16(26)7-13/h3-8,10,18,20-23,34-36H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyJASBAETTXSZMBT-YDXQKAQTSA-N
MW516.48 g/mol
LogP1.96
Rot. Bonds5

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

(2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516513) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516513
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCc1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1C
InChIInChI=1S/C24H23F3N6O4/c1-11-3-4-14(5-12(11)2)32-10-28-30-24(32)23-22(36)20(21(35)18(9-34)37-23)33-8-17(29-31-33)13-6-15(25)19(27)16(26)7-13/h3-8,10,18,20-23,34-36H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyJASBAETTXSZMBT-YDXQKAQTSA-N
XLogP1.96
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A58
CID 138516445
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627
US11267811, Example 250
CID 138516837
US11267811, Example 21
CID 138516863
US11267811, Example A51
CID 138516875

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516513) is (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1C.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is JASBAETTXSZMBT-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-11-3-4-14(5-12(11)2)32-10-28-30-24(32)23-22(36)20(21(35)18(9-34)37-23)33-8-17(29-31-33)13-6-15(25)19(27)16(26)7-13/h3-8,10,18,20-23,34-36H,9H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 516.48 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).