2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione

C12H11ClFN3O3 — CID 14747824

IUPAC2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)Oc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C12H11ClFN3O3/c1-6(2)20-10-4-9(8(14)3-7(10)13)17-12(19)16-11(18)5-15-17/h3-6H,1-2H3,(H,16,18,19)
InChIKeyLQHQWRAFXWSWNV-UHFFFAOYSA-N
MW299.69 g/mol
LogP1.50
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione

2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione (PubChem CID 14747824) has the molecular formula C12H11ClFN3O3 and a molecular weight of 299.69 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione
PubChem CID14747824
Molecular FormulaC12H11ClFN3O3
Molecular Weight299.69 g/mol
Exact Mass299.05
IUPAC Name2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione
SMILESCC(C)Oc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C12H11ClFN3O3/c1-6(2)20-10-4-9(8(14)3-7(10)13)17-12(19)16-11(18)5-15-17/h3-6H,1-2H3,(H,16,18,19)
InChIKeyLQHQWRAFXWSWNV-UHFFFAOYSA-N
XLogP1.50
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione (CID 14747824) is 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione is CC(C)Oc1cc(-n2ncc(=O)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is LQHQWRAFXWSWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O3/c1-6(2)20-10-4-9(8(14)3-7(10)13)17-12(19)16-11(18)5-15-17/h3-6H,1-2H3,(H,16,18,19).
What are the key properties of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione?
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 299.69 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14747824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).