ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate

C15H15ClFN3O5 — CID 56690670

IUPACethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1n[nH]c(=O)n(-c2cc(OC(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H15ClFN3O5/c1-4-24-14(22)12-13(21)20(15(23)19-18-12)10-6-11(25-7(2)3)8(16)5-9(10)17/h5-7H,4H2,1-3H3,(H,19,23)
InChIKeyHQBKKGFYPJBGNN-UHFFFAOYSA-N
MW371.75 g/mol
LogP1.68
Rot. Bonds5

About ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate

ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate (PubChem CID 56690670) has the molecular formula C15H15ClFN3O5 and a molecular weight of 371.75 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate
PubChem CID56690670
Molecular FormulaC15H15ClFN3O5
Molecular Weight371.75 g/mol
Exact Mass371.07
IUPAC Nameethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1n[nH]c(=O)n(-c2cc(OC(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C15H15ClFN3O5/c1-4-24-14(22)12-13(21)20(15(23)19-18-12)10-6-11(25-7(2)3)8(16)5-9(10)17/h5-7H,4H2,1-3H3,(H,19,23)
InChIKeyHQBKKGFYPJBGNN-UHFFFAOYSA-N
XLogP1.68
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate (CID 56690670) is ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate is CCOC(=O)c1n[nH]c(=O)n(-c2cc(OC(C)C)c(Cl)cc2F)c1=O.
What is the InChIKey of ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate?
The InChIKey is HQBKKGFYPJBGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O5/c1-4-24-14(22)12-13(21)20(15(23)19-18-12)10-6-11(25-7(2)3)8(16)5-9(10)17/h5-7H,4H2,1-3H3,(H,19,23).
What are the key properties of ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate?
ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate has a molecular weight of 371.75 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dioxo-2H-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 56690670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).