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

C13H14FN3O3 — CID 168801381

IUPAC(3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol
SMILESO[C@@H]1C(n2cc(-c3cccc(F)c3)nn2)COC[C@@H]1O
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-LWNNLKQOSA-N
MW279.27 g/mol
LogP0.38
Rot. Bonds2

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

(3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol (PubChem CID 168801381) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is (3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol
PubChem CID168801381
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name(3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol
SMILESO[C@@H]1C(n2cc(-c3cccc(F)c3)nn2)COC[C@@H]1O
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-LWNNLKQOSA-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)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
The IUPAC name of (3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol (CID 168801381) is (3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol.
What is the SMILES notation for (3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
The canonical SMILES for (3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol is O[C@@H]1C(n2cc(-c3cccc(F)c3)nn2)COC[C@@H]1O.
What is the InChIKey of (3S,4R)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
The InChIKey is VXGRJNUTLFTDKA-LWNNLKQOSA-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)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol?
(3S,4R)-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)-5-[4-(3-fluorophenyl)triazol-1-yl]oxane-3,4-diol is sourced from PubChem (CID 168801381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).