5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C12H6FN5OS — CID 78960925

IUPAC5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESFc1ccc2cc(-c3nc(-c4ncn[nH]4)no3)sc2c1
InChIInChI=1S/C12H6FN5OS/c13-7-2-1-6-3-9(20-8(6)4-7)12-16-11(18-19-12)10-14-5-15-17-10/h1-5H,(H,14,15,17)
InChIKeyBVLNGDLKQICRCA-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.88
Rot. Bonds2

About 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 78960925) has the molecular formula C12H6FN5OS and a molecular weight of 287.28 g/mol. Its IUPAC name is 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID78960925
Molecular FormulaC12H6FN5OS
Molecular Weight287.28 g/mol
Exact Mass287.03
IUPAC Name5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESFc1ccc2cc(-c3nc(-c4ncn[nH]4)no3)sc2c1
InChIInChI=1S/C12H6FN5OS/c13-7-2-1-6-3-9(20-8(6)4-7)12-16-11(18-19-12)10-14-5-15-17-10/h1-5H,(H,14,15,17)
InChIKeyBVLNGDLKQICRCA-UHFFFAOYSA-N
XLogP2.88
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 78960925) is 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is Fc1ccc2cc(-c3nc(-c4ncn[nH]4)no3)sc2c1.
What is the InChIKey of 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is BVLNGDLKQICRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN5OS/c13-7-2-1-6-3-9(20-8(6)4-7)12-16-11(18-19-12)10-14-5-15-17-10/h1-5H,(H,14,15,17).
What are the key properties of 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 287.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1-benzothiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 78960925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).