JXA

(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol

Created:2018-10-08
Last modified:  2019-06-19

Find related ligands:

Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count3
Bond Count37
Aromatic Bond Count11
2D diagram of JXA

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Chemical Component Summary

Name(2R,3S,4R)-2-{[4-(3,5-dichlorophenyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-3,4-diol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R})-2-[[4-[3,5-bis(chloranyl)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
FormulaC13 H14 Cl2 N4 O2
Molecular Weight329.182
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(C(CNC1Cn3cc(c2cc(cc(Cl)c2)Cl)nn3)O)O
SMILESCACTVS3.385O[CH]1CN[CH](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[CH]1O
SMILESOpenEye OEToolkits2.0.6c1c(cc(cc1Cl)Cl)c2cn(nn2)CC3C(C(CN3)O)O
Canonical SMILESCACTVS3.385 O[C@@H]1CN[C@H](Cn2cc(nn2)c3cc(Cl)cc(Cl)c3)[C@@H]1O
Canonical SMILESOpenEye OEToolkits2.0.6 c1c(cc(cc1Cl)Cl)c2cn(nn2)C[C@@H]3[C@@H]([C@@H](CN3)O)O
InChIInChI1.03 InChI=1S/C13H14Cl2N4O2/c14-8-1-7(2-9(15)3-8)10-5-19(18-17-10)6-11-13(21)12(20)4-16-11/h1-3,5,11-13,16,20-21H,4,6H2/t11-,12-,13+/m1/s1
InChIKeyInChI1.03 QVWPLFTVMWIDFF-UPJWGTAASA-N

Related Resource References

Resource NameReference
PubChem 138403230