(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol

C13H14FN3O4S — CID 146605337

IUPAC(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol
SMILESOCC1OSC(O)C(n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C13H14FN3O4S/c14-8-3-1-2-7(4-8)9-5-17(16-15-9)11-12(19)10(6-18)21-22-13(11)20/h1-5,10-13,18-20H,6H2/t10?,11?,12-,13?/m0/s1
InChIKeyPNIYQSUJQUAVIR-ARAJFMJPSA-N
MW327.34 g/mol
LogP0.34
Rot. Bonds3

About (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol

(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol (PubChem CID 146605337) has the molecular formula C13H14FN3O4S and a molecular weight of 327.34 g/mol. Its IUPAC name is (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol.

Molecular Properties

Compound Name(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol
PubChem CID146605337
Molecular FormulaC13H14FN3O4S
Molecular Weight327.34 g/mol
Exact Mass327.07
IUPAC Name(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol
SMILESOCC1OSC(O)C(n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIInChI=1S/C13H14FN3O4S/c14-8-3-1-2-7(4-8)9-5-17(16-15-9)11-12(19)10(6-18)21-22-13(11)20/h1-5,10-13,18-20H,6H2/t10?,11?,12-,13?/m0/s1
InChIKeyPNIYQSUJQUAVIR-ARAJFMJPSA-N
XLogP0.34
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 140820580
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 129261745
(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,4R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 118507865
(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(2S,3S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 126624445
(2S,5R)-2-[(2S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 145363367
(2R,5R)-2-ethyl-4-[4-(3-fluorophenyl)triazol-1-yl]-6-[(2S,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyloxane-3,5-diol
CID 159878047
N-[(3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylprop-2-ynamide
CID 142471638
3,4-difluoro-N-[4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 146408010
2-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 138505952
3,4-difluoro-N-[(2R,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-methylbenzamide
CID 142471997
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
3,4-difluoro-N-[(2R,4S,5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-(2-hydroxyethyl)benzamide
CID 153455315

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol?
The IUPAC name of (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol (CID 146605337) is (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol.
What is the SMILES notation for (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol?
The canonical SMILES for (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol is OCC1OSC(O)C(n2cc(-c3cccc(F)c3)nn2)[C@H]1O.
What is the InChIKey of (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol?
The InChIKey is PNIYQSUJQUAVIR-ARAJFMJPSA-N. The full InChI is InChI=1S/C13H14FN3O4S/c14-8-3-1-2-7(4-8)9-5-17(16-15-9)11-12(19)10(6-18)21-22-13(11)20/h1-5,10-13,18-20H,6H2/t10?,11?,12-,13?/m0/s1.
What are the key properties of (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol?
(5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol has a molecular weight of 327.34 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[4-(3-fluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxathiane-3,5-diol is sourced from PubChem (CID 146605337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).