ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate

C12H8ClF3N4O3 — CID 136768831

IUPACethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=O
InChIInChI=1S/C12H8ClF3N4O3/c1-2-23-11(22)8-10(21)18-9(20-19-8)7-6(13)3-5(4-17-7)12(14,15)16/h3-4H,2H2,1H3,(H,18,20,21)
InChIKeyGKUUGWAFQPAQIM-UHFFFAOYSA-N
MW348.67 g/mol
LogP2.08
Rot. Bonds3

About ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate

ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate (PubChem CID 136768831) has the molecular formula C12H8ClF3N4O3 and a molecular weight of 348.67 g/mol. Its IUPAC name is ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
PubChem CID136768831
Molecular FormulaC12H8ClF3N4O3
Molecular Weight348.67 g/mol
Exact Mass348.02
IUPAC Nameethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=O
InChIInChI=1S/C12H8ClF3N4O3/c1-2-23-11(22)8-10(21)18-9(20-19-8)7-6(13)3-5(4-17-7)12(14,15)16/h3-4H,2H2,1H3,(H,18,20,21)
InChIKeyGKUUGWAFQPAQIM-UHFFFAOYSA-N
XLogP2.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate (CID 136768831) is ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(-c2ncc(C(F)(F)F)cc2Cl)[nH]c1=O.
What is the InChIKey of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The InChIKey is GKUUGWAFQPAQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4O3/c1-2-23-11(22)8-10(21)18-9(20-19-8)7-6(13)3-5(4-17-7)12(14,15)16/h3-4H,2H2,1H3,(H,18,20,21).
What are the key properties of ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate?
ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate has a molecular weight of 348.67 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxo-4H-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 136768831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).