(3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol

C13H14FN3O3 — CID 166525625

IUPAC(3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol
SMILESO[C@H]1[C@@H](O)COC[C@@H]1n1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C13H14FN3O3/c14-9-3-1-2-8(4-9)10-5-17(16-15-10)11-6-20-7-12(18)13(11)19/h1-5,11-13,18-19H,6-7H2/t11-,12-,13+/m0/s1
InChIKeyVXGRJNUTLFTDKA-RWMBFGLXSA-N
MW279.27 g/mol
LogP0.38
Rot. Bonds2

About (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol

(3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol (PubChem CID 166525625) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol
PubChem CID166525625
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name(3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol
SMILESO[C@H]1[C@@H](O)COC[C@@H]1n1cc(-c2cccc(F)c2)nn1
InChIInChI=1S/C13H14FN3O3/c14-9-3-1-2-8(4-9)10-5-17(16-15-10)11-6-20-7-12(18)13(11)19/h1-5,11-13,18-19H,6-7H2/t11-,12-,13+/m0/s1
InChIKeyVXGRJNUTLFTDKA-RWMBFGLXSA-N
XLogP0.38
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
The IUPAC name of (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol (CID 166525625) is (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol is O[C@H]1[C@@H](O)COC[C@@H]1n1cc(-c2cccc(F)c2)nn1.
What is the InChIKey of (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
The InChIKey is VXGRJNUTLFTDKA-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-9-3-1-2-8(4-9)10-5-17(16-15-10)11-6-20-7-12(18)13(11)19/h1-5,11-13,18-19H,6-7H2/t11-,12-,13+/m0/s1.
What are the key properties of (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
(3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol has a molecular weight of 279.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 166525625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).