(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol

C13H15FN4O2 — CID 166525642

IUPAC(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
SMILESN[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C13H15FN4O2/c14-9-3-1-2-8(4-9)11-5-18(17-16-11)12-7-20-6-10(15)13(12)19/h1-5,10,12-13,19H,6-7,15H2/t10-,12+,13+/m1/s1
InChIKeyWIKIKMXPMLODFO-WXHSDQCUSA-N
MW278.29 g/mol
LogP0.34
Rot. Bonds2

About (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol

(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol (PubChem CID 166525642) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol.

Molecular Properties

Compound Name(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
PubChem CID166525642
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
SMILESN[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C13H15FN4O2/c14-9-3-1-2-8(4-9)11-5-18(17-16-11)12-7-20-6-10(15)13(12)19/h1-5,10,12-13,19H,6-7,15H2/t10-,12+,13+/m1/s1
InChIKeyWIKIKMXPMLODFO-WXHSDQCUSA-N
XLogP0.34
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
The IUPAC name of (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol (CID 166525642) is (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol.
What is the SMILES notation for (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
The canonical SMILES for (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol is N[C@@H]1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
The InChIKey is WIKIKMXPMLODFO-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H15FN4O2/c14-9-3-1-2-8(4-9)11-5-18(17-16-11)12-7-20-6-10(15)13(12)19/h1-5,10,12-13,19H,6-7,15H2/t10-,12+,13+/m1/s1.
What are the key properties of (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
(3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol has a molecular weight of 278.29 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-3-amino-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol is sourced from PubChem (CID 166525642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).