2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione

C9H5ClFN3O3 — CID 134102883

IUPAC2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2c(O)cc(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C9H5ClFN3O3/c10-4-1-5(11)8(6(15)2-4)14-9(17)13-7(16)3-12-14/h1-3,15H,(H,13,16,17)
InChIKeyIICFMFSLSZIRGO-UHFFFAOYSA-N
MW257.61 g/mol
LogP0.42
Rot. Bonds1

About 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione

2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 134102883) has the molecular formula C9H5ClFN3O3 and a molecular weight of 257.61 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione
PubChem CID134102883
Molecular FormulaC9H5ClFN3O3
Molecular Weight257.61 g/mol
Exact Mass257.00
IUPAC Name2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2c(O)cc(Cl)cc2F)c(=O)[nH]1
InChIInChI=1S/C9H5ClFN3O3/c10-4-1-5(11)8(6(15)2-4)14-9(17)13-7(16)3-12-14/h1-3,15H,(H,13,16,17)
InChIKeyIICFMFSLSZIRGO-UHFFFAOYSA-N
XLogP0.42
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.61
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione (CID 134102883) is 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione is O=c1cnn(-c2c(O)cc(Cl)cc2F)c(=O)[nH]1.
What is the InChIKey of 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is IICFMFSLSZIRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O3/c10-4-1-5(11)8(6(15)2-4)14-9(17)13-7(16)3-12-14/h1-3,15H,(H,13,16,17).
What are the key properties of 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione?
2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 257.61 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-6-hydroxyphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 134102883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).