3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol

C14H17FN4O2 — CID 168801385

IUPAC3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol
SMILESCNC1OCCC(O)C1n1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C14H17FN4O2/c1-16-14-13(12(20)5-6-21-14)19-8-11(17-18-19)9-3-2-4-10(15)7-9/h2-4,7-8,12-14,16,20H,5-6H2,1H3
InChIKeyWVPGRMOXNSHWHQ-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.95
Rot. Bonds3

About 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol

3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol (PubChem CID 168801385) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol
PubChem CID168801385
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol
SMILESCNC1OCCC(O)C1n1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C14H17FN4O2/c1-16-14-13(12(20)5-6-21-14)19-8-11(17-18-19)9-3-2-4-10(15)7-9/h2-4,7-8,12-14,16,20H,5-6H2,1H3
InChIKeyWVPGRMOXNSHWHQ-UHFFFAOYSA-N
XLogP0.95
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-[(4-Phenyl-1h-1,2,3-Triazol-1-Yl)acetyl]-Beta-D-Glucopyranosylamine
CID 24757924
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 46893411
(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
US11267811, Example 17
CID 138516937
US11267811, Example 10
CID 156376700
US20230295182, Example 1.07
CID 169429014
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea
CID 53382727

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol?
The IUPAC name of 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol (CID 168801385) is 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol.
What is the SMILES notation for 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol?
The canonical SMILES for 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol is CNC1OCCC(O)C1n1cc(-c2cccc(F)c2)nn1.
What is the InChIKey of 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol?
The InChIKey is WVPGRMOXNSHWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-16-14-13(12(20)5-6-21-14)19-8-11(17-18-19)9-3-2-4-10(15)7-9/h2-4,7-8,12-14,16,20H,5-6H2,1H3.
What are the key properties of 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol?
3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol has a molecular weight of 292.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)triazol-1-yl]-2-(methylamino)oxan-4-ol is sourced from PubChem (CID 168801385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).