(2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

C15H18FN3O5 — CID 72836868

IUPAC(2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCOC1O[C@H](Cn2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C15H18FN3O5/c1-23-15-14(22)13(21)12(20)11(24-15)7-19-6-10(17-18-19)8-2-4-9(16)5-3-8/h2-6,11-15,20-22H,7H2,1H3/t11-,12-,13?,14+,15?/m1/s1
InChIKeyZJYXJVBISGKPLG-HIKVSJJOSA-N
MW339.32 g/mol
LogP-0.46
Rot. Bonds4

About (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol

(2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 72836868) has the molecular formula C15H18FN3O5 and a molecular weight of 339.32 g/mol. Its IUPAC name is (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
PubChem CID72836868
Molecular FormulaC15H18FN3O5
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol
SMILESCOC1O[C@H](Cn2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C15H18FN3O5/c1-23-15-14(22)13(21)12(20)11(24-15)7-19-6-10(17-18-19)8-2-4-9(16)5-3-8/h2-6,11-15,20-22H,7H2,1H3/t11-,12-,13?,14+,15?/m1/s1
InChIKeyZJYXJVBISGKPLG-HIKVSJJOSA-N
XLogP-0.46
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol (CID 72836868) is (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is COC1O[C@H](Cn2cc(-c3ccc(F)cc3)nn2)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is ZJYXJVBISGKPLG-HIKVSJJOSA-N. The full InChI is InChI=1S/C15H18FN3O5/c1-23-15-14(22)13(21)12(20)11(24-15)7-19-6-10(17-18-19)8-2-4-9(16)5-3-8/h2-6,11-15,20-22H,7H2,1H3/t11-,12-,13?,14+,15?/m1/s1.
What are the key properties of (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol?
(2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 339.32 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 72836868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).