6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one

C12H8FN3O3 — CID 106521803

IUPAC6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one
SMILESCOc1nc(-c2cc3cc(F)ccc3o2)[nH]c(=O)n1
InChIInChI=1S/C12H8FN3O3/c1-18-12-15-10(14-11(17)16-12)9-5-6-4-7(13)2-3-8(6)19-9/h2-5H,1H3,(H,14,15,16,17)
InChIKeyIKIBFBDMRCZHMI-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.73
Rot. Bonds2

About 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one

6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one (PubChem CID 106521803) has the molecular formula C12H8FN3O3 and a molecular weight of 261.21 g/mol. Its IUPAC name is 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one
PubChem CID106521803
Molecular FormulaC12H8FN3O3
Molecular Weight261.21 g/mol
Exact Mass261.05
IUPAC Name6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one
SMILESCOc1nc(-c2cc3cc(F)ccc3o2)[nH]c(=O)n1
InChIInChI=1S/C12H8FN3O3/c1-18-12-15-10(14-11(17)16-12)9-5-6-4-7(13)2-3-8(6)19-9/h2-5H,1H3,(H,14,15,16,17)
InChIKeyIKIBFBDMRCZHMI-UHFFFAOYSA-N
XLogP1.73
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one (CID 106521803) is 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one is COc1nc(-c2cc3cc(F)ccc3o2)[nH]c(=O)n1.
What is the InChIKey of 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
The InChIKey is IKIBFBDMRCZHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O3/c1-18-12-15-10(14-11(17)16-12)9-5-6-4-7(13)2-3-8(6)19-9/h2-5H,1H3,(H,14,15,16,17).
What are the key properties of 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one has a molecular weight of 261.21 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-1-benzofuran-2-yl)-4-methoxy-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 106521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).