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

C22H17Cl2F3N6O4 — CID 138516478

IUPAC(2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H17Cl2F3N6O4/c23-11-2-1-9(3-12(11)24)16-6-28-30-33(16)22-21(36)19(20(35)17(8-34)37-22)32-7-15(29-31-32)10-4-13(25)18(27)14(26)5-10/h1-7,17,19-22,34-36H,8H2/t17-,19+,20+,21-,22-/m1/s1
InChIKeyXHTKEWSTFBVAFG-WHCFWRGISA-N
MW557.32 g/mol
LogP2.78
Rot. Bonds5

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

(2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516478) has the molecular formula C22H17Cl2F3N6O4 and a molecular weight of 557.32 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516478
Molecular FormulaC22H17Cl2F3N6O4
Molecular Weight557.32 g/mol
Exact Mass556.06
IUPAC Name(2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C22H17Cl2F3N6O4/c23-11-2-1-9(3-12(11)24)16-6-28-30-33(16)22-21(36)19(20(35)17(8-34)37-22)32-7-15(29-31-32)10-4-13(25)18(27)14(26)5-10/h1-7,17,19-22,34-36H,8H2/t17-,19+,20+,21-,22-/m1/s1
InChIKeyXHTKEWSTFBVAFG-WHCFWRGISA-N
XLogP2.78
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.32
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

(2R,3R,4S,5R,6R)-2-[5-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505859
(2R,3R,4S,5R,6S)-6-[(3R,4R,5S)-5-[4-(3-chlorophenyl)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 155797808
(2R,3S,4R,5S,6R)-2-[[4-(3-chlorophenyl)triazol-1-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57399104
(2S,3S,4S,5S,6R)-2-[4-(3-chlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57402608
US10774102, Example 83
CID 122468138
US10774102, Example 84
CID 122468187
US11267811, Example 3
CID 138516470
US11267811, Example 7
CID 138516471
US11267811, Example 11
CID 138516689
US11267811, Example 17
CID 138516937
US11267811, Example 13
CID 138517020
US10774102, Example 85
CID 140821011

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516478) is (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OC[C@H]1O[C@@H](n2nncc2-c2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is XHTKEWSTFBVAFG-WHCFWRGISA-N. The full InChI is InChI=1S/C22H17Cl2F3N6O4/c23-11-2-1-9(3-12(11)24)16-6-28-30-33(16)22-21(36)19(20(35)17(8-34)37-22)32-7-15(29-31-32)10-4-13(25)18(27)14(26)5-10/h1-7,17,19-22,34-36H,8H2/t17-,19+,20+,21-,22-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 557.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[5-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).