(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

C14H18FN3O3S — CID 138516921

IUPAC(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESOC[C@H]1O[C@H](Sc2ccccc2)C[C@@H](N2N=NCC2F)[C@H]1O
InChIInChI=1S/C14H18FN3O3S/c15-12-7-16-17-18(12)10-6-13(21-11(8-19)14(10)20)22-9-4-2-1-3-5-9/h1-5,10-14,19-20H,6-8H2/t10-,11-,12?,13-,14-/m1/s1
InChIKeyRCZWCEGOPNPISC-FUBAIUDDSA-N
MW327.38 g/mol
LogP1.59
Rot. Bonds4

About (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol

(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 138516921) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID138516921
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC Name(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESOC[C@H]1O[C@H](Sc2ccccc2)C[C@@H](N2N=NCC2F)[C@H]1O
InChIInChI=1S/C14H18FN3O3S/c15-12-7-16-17-18(12)10-6-13(21-11(8-19)14(10)20)22-9-4-2-1-3-5-9/h1-5,10-14,19-20H,6-8H2/t10-,11-,12?,13-,14-/m1/s1
InChIKeyRCZWCEGOPNPISC-FUBAIUDDSA-N
XLogP1.59
TPSA77.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol (CID 138516921) is (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is OC[C@H]1O[C@H](Sc2ccccc2)C[C@@H](N2N=NCC2F)[C@H]1O.
What is the InChIKey of (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is RCZWCEGOPNPISC-FUBAIUDDSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c15-12-7-16-17-18(12)10-6-13(21-11(8-19)14(10)20)22-9-4-2-1-3-5-9/h1-5,10-14,19-20H,6-8H2/t10-,11-,12?,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol?
(2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 327.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R)-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 138516921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).