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

C13H13FN6O2 — CID 168801382

IUPAC(4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
SMILES[N-]=[N+]=NC1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C13H13FN6O2/c14-9-3-1-2-8(4-9)10-5-20(19-17-10)12-7-22-6-11(13(12)21)16-18-15/h1-5,11-13,21H,6-7H2/t11?,12-,13-/m0/s1
InChIKeyFIDPLJOUQCZFHJ-SPOOISQMSA-N
MW304.29 g/mol
LogP1.70
Rot. Bonds3

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

(4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol (PubChem CID 168801382) has the molecular formula C13H13FN6O2 and a molecular weight of 304.29 g/mol. Its IUPAC name is (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol.

Molecular Properties

Compound Name(4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
PubChem CID168801382
Molecular FormulaC13H13FN6O2
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Name(4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol
SMILES[N-]=[N+]=NC1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C13H13FN6O2/c14-9-3-1-2-8(4-9)10-5-20(19-17-10)12-7-22-6-11(13(12)21)16-18-15/h1-5,11-13,21H,6-7H2/t11?,12-,13-/m0/s1
InChIKeyFIDPLJOUQCZFHJ-SPOOISQMSA-N
XLogP1.70
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-beta-D-glucopyranosyl-4-phenyl-1H-1,2,3-triazole
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)tetrahydropyran-3,4,5-triol
CID 57397425
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(3R,4R,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902512
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-(4-methylphenyl)triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57392121
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-(4-methylphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 57397426
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(4-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
CID 57397428
US11267811, Example 3
CID 138516470
US11267811, Example 17
CID 138516937
US11267811, Example 10
CID 156376700
US20230295182, Example 1.13
CID 163238360

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
The IUPAC name of (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol (CID 168801382) is (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol.
What is the SMILES notation for (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
The canonical SMILES for (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol is [N-]=[N+]=NC1COC[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
The InChIKey is FIDPLJOUQCZFHJ-SPOOISQMSA-N. The full InChI is InChI=1S/C13H13FN6O2/c14-9-3-1-2-8(4-9)10-5-20(19-17-10)12-7-22-6-11(13(12)21)16-18-15/h1-5,11-13,21H,6-7H2/t11?,12-,13-/m0/s1.
What are the key properties of (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol?
(4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol has a molecular weight of 304.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-azido-5-[4-(3-fluorophenyl)triazol-1-yl]oxan-4-ol is sourced from PubChem (CID 168801382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).