(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

C23H18Cl2F4N6O4 — CID 138516562

IUPAC(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C23H18Cl2F4N6O4/c24-11-2-3-12(23(27,28)29)16(6-11)34-9-30-32-22(34)21-20(38)18(19(37)17(8-36)39-21)35-7-15(31-33-35)10-1-4-13(25)14(26)5-10/h1-7,9,17-21,36-38H,8H2/t17-,18+,19+,20-,21-/m1/s1
InChIKeyNNOIHBBQZKWLOD-XDWAVFMPSA-N
MW589.33 g/mol
LogP3.39
Rot. Bonds5

About (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol

(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 138516562) has the molecular formula C23H18Cl2F4N6O4 and a molecular weight of 589.33 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID138516562
Molecular FormulaC23H18Cl2F4N6O4
Molecular Weight589.33 g/mol
Exact Mass588.07
IUPAC Name(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESOC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O
InChIInChI=1S/C23H18Cl2F4N6O4/c24-11-2-3-12(23(27,28)29)16(6-11)34-9-30-32-22(34)21-20(38)18(19(37)17(8-36)39-21)35-7-15(31-33-35)10-1-4-13(25)14(26)5-10/h1-7,9,17-21,36-38H,8H2/t17-,18+,19+,20-,21-/m1/s1
InChIKeyNNOIHBBQZKWLOD-XDWAVFMPSA-N
XLogP3.39
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.33
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 138516562) is (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is OC[C@H]1O[C@@H](c2nncn2-c2cc(Cl)ccc2C(F)(F)F)[C@H](O)[C@@H](n2cc(-c3ccc(Cl)c(F)c3)nn2)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is NNOIHBBQZKWLOD-XDWAVFMPSA-N. The full InChI is InChI=1S/C23H18Cl2F4N6O4/c24-11-2-3-12(23(27,28)29)16(6-11)34-9-30-32-22(34)21-20(38)18(19(37)17(8-36)39-21)35-7-15(31-33-35)10-1-4-13(25)14(26)5-10/h1-7,9,17-21,36-38H,8H2/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol?
(2S,3R,4R,5R,6R)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 589.33 g/mol, XLogP of 3.39, 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)-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-[4-[5-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 138516562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).