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

C14H17FN4O2 — CID 157041320

IUPAC(3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol
SMILESCN[C@H]1COC[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C14H17FN4O2/c1-16-12-7-21-8-13(14(12)20)19-6-11(17-18-19)9-3-2-4-10(15)5-9/h2-6,12-14,16,20H,7-8H2,1H3/t12-,13+,14+/m0/s1
InChIKeyDJMCQTRQJLFGLG-BFHYXJOUSA-N
MW292.31 g/mol
LogP0.60
Rot. Bonds3

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

(3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol (PubChem CID 157041320) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol.

Molecular Properties

Compound Name(3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol
PubChem CID157041320
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol
SMILESCN[C@H]1COC[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]1O
InChIInChI=1S/C14H17FN4O2/c1-16-12-7-21-8-13(14(12)20)19-6-11(17-18-19)9-3-2-4-10(15)5-9/h2-6,12-14,16,20H,7-8H2,1H3/t12-,13+,14+/m0/s1
InChIKeyDJMCQTRQJLFGLG-BFHYXJOUSA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-phenyltriazol-1-yl)methyl]oxane-3,4,5-triol
CID 57397427
US20230295182, Example 1.07
CID 169429014
US20230295182, Example 2.12
CID 169429036
US20230295182, Example 2.14
CID 169429037
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-phenylpiperidin-3-ol
CID 46902571
(3S,4S,6R)-4-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-6-(4-methylphenyl)piperidin-3-ol
CID 46902579
(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902601
(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-1-hexyl-2-phenylpiperidin-4-ol
CID 46902702
1-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)-1-triazolyl]ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-propylurea
CID 53382727
[(3R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-2-methyl-1,2-oxazolidin-3-yl]methanol
CID 72736530

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol?
The IUPAC name of (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol (CID 157041320) is (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol.
What is the SMILES notation for (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol?
The canonical SMILES for (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol is CN[C@H]1COC[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol?
The InChIKey is DJMCQTRQJLFGLG-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-16-12-7-21-8-13(14(12)20)19-6-11(17-18-19)9-3-2-4-10(15)5-9/h2-6,12-14,16,20H,7-8H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol?
(3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol has a molecular weight of 292.31 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-[4-(3-fluorophenyl)triazol-1-yl]-5-(methylamino)oxan-4-ol is sourced from PubChem (CID 157041320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).