6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

C20H16FN5O2S — CID 91889341

IUPAC6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCSc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)cc1
InChIInChI=1S/C20H16FN5O2S/c1-29-15-8-4-13(5-9-15)19-22-20(28-24-19)18-16-11-27-17(10-26(16)25-23-18)12-2-6-14(21)7-3-12/h2-9,17H,10-11H2,1H3
InChIKeyXFEFGVLUPAABQO-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.13
Rot. Bonds4

About 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine

6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (PubChem CID 91889341) has the molecular formula C20H16FN5O2S and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
PubChem CID91889341
Molecular FormulaC20H16FN5O2S
Molecular Weight409.45 g/mol
Exact Mass409.10
IUPAC Name6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine
SMILESCSc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)cc1
InChIInChI=1S/C20H16FN5O2S/c1-29-15-8-4-13(5-9-15)19-22-20(28-24-19)18-16-11-27-17(10-26(16)25-23-18)12-2-6-14(21)7-3-12/h2-9,17H,10-11H2,1H3
InChIKeyXFEFGVLUPAABQO-UHFFFAOYSA-N
XLogP4.13
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine (CID 91889341) is 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is CSc1ccc(-c2noc(-c3nnn4c3COC(c3ccc(F)cc3)C4)n2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
The InChIKey is XFEFGVLUPAABQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S/c1-29-15-8-4-13(5-9-15)19-22-20(28-24-19)18-16-11-27-17(10-26(16)25-23-18)12-2-6-14(21)7-3-12/h2-9,17H,10-11H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine?
6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine has a molecular weight of 409.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 91889341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).