B0Z

(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol

Created:2017-09-05
Last modified:  2018-02-28

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count5
Bond Count44
Aromatic Bond Count11
2D diagram of B0Z
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Chemical Component Summary

Name(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
Systematic Name (OpenEye OEToolkits)(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-[5-[4-(trifluoromethyl)phenyl]-4~{H}-1,2,4-triazol-3-yl]oxane-3,4,5-triol
FormulaC15 H16 F3 N3 O5
Molecular Weight375.3
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1c2[nH]c(nn2)C3C(C(C(C(O3)CO)O)O)O)C(F)(F)F
Canonical SMILESCACTVS3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1c2[nH]c(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(F)(F)F
InChIInChI1.03 InChI=1S/C15H16F3N3O5/c16-15(17,18)7-3-1-6(2-4-7)13-19-14(21-20-13)12-11(25)10(24)9(23)8(5-22)26-12/h1-4,8-12,22-25H,5H2,(H,19,20,21)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyInChI1.03 DRGPMAPBLAZFLD-RMPHRYRLSA-N

Related Resource References

Resource NameReference
PubChem 90655463
ChEMBL CHEMBL3237968