[(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate

C18H22FN3O5S — CID 138516919

IUPAC[(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccccc2)C[C@@H](N2N=NCC2F)[C@H]1OC(C)=O
InChIInChI=1S/C18H22FN3O5S/c1-11(23)25-10-15-18(26-12(2)24)14(22-16(19)9-20-21-22)8-17(27-15)28-13-6-4-3-5-7-13/h3-7,14-18H,8-10H2,1-2H3/t14-,15-,16?,17-,18-/m1/s1
InChIKeyIQMKUOWGLMTVMD-LBEKTHFTSA-N
MW411.46 g/mol
LogP2.74
Rot. Bonds6

About [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate

[(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate (PubChem CID 138516919) has the molecular formula C18H22FN3O5S and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
PubChem CID138516919
Molecular FormulaC18H22FN3O5S
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name[(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Sc2ccccc2)C[C@@H](N2N=NCC2F)[C@H]1OC(C)=O
InChIInChI=1S/C18H22FN3O5S/c1-11(23)25-10-15-18(26-12(2)24)14(22-16(19)9-20-21-22)8-17(27-15)28-13-6-4-3-5-7-13/h3-7,14-18H,8-10H2,1-2H3/t14-,15-,16?,17-,18-/m1/s1
InChIKeyIQMKUOWGLMTVMD-LBEKTHFTSA-N
XLogP2.74
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate (CID 138516919) is [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2ccccc2)C[C@@H](N2N=NCC2F)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is IQMKUOWGLMTVMD-LBEKTHFTSA-N. The full InChI is InChI=1S/C18H22FN3O5S/c1-11(23)25-10-15-18(26-12(2)24)14(22-16(19)9-20-21-22)8-17(27-15)28-13-6-4-3-5-7-13/h3-7,14-18H,8-10H2,1-2H3/t14-,15-,16?,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 411.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,6R)-3-acetyloxy-4-(5-fluoro-4,5-dihydrotriazol-1-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 138516919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).