ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate

C12H13ClN6O5 — CID 160877061

IUPACethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate
SMILESCCOC(=O)c1ncn[nH]c1=O.CCOC(=O)c1ncnnc1Cl
InChIInChI=1S/C6H6ClN3O2.C6H7N3O3/c1-2-12-6(11)4-5(7)10-9-3-8-4;1-2-12-6(11)4-5(10)9-8-3-7-4/h3H,2H2,1H3;3H,2H2,1H3,(H,9,10)
InChIKeySMNNQSDCEHEYTB-UHFFFAOYSA-N
MW356.73 g/mol
LogP0.04
Rot. Bonds4

About ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate

ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate (PubChem CID 160877061) has the molecular formula C12H13ClN6O5 and a molecular weight of 356.73 g/mol. Its IUPAC name is ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate
PubChem CID160877061
Molecular FormulaC12H13ClN6O5
Molecular Weight356.73 g/mol
Exact Mass356.06
IUPAC Nameethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate
SMILESCCOC(=O)c1ncn[nH]c1=O.CCOC(=O)c1ncnnc1Cl
InChIInChI=1S/C6H6ClN3O2.C6H7N3O3/c1-2-12-6(11)4-5(7)10-9-3-8-4;1-2-12-6(11)4-5(10)9-8-3-7-4/h3H,2H2,1H3;3H,2H2,1H3,(H,9,10)
InChIKeySMNNQSDCEHEYTB-UHFFFAOYSA-N
XLogP0.04
TPSA149.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate?
The IUPAC name of ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate (CID 160877061) is ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate?
The canonical SMILES for ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate is CCOC(=O)c1ncn[nH]c1=O.CCOC(=O)c1ncnnc1Cl.
What is the InChIKey of ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate?
The InChIKey is SMNNQSDCEHEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2.C6H7N3O3/c1-2-12-6(11)4-5(7)10-9-3-8-4;1-2-12-6(11)4-5(10)9-8-3-7-4/h3H,2H2,1H3;3H,2H2,1H3,(H,9,10).
What are the key properties of ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate?
ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate has a molecular weight of 356.73 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1,2,4-triazine-5-carboxylate;ethyl 6-oxo-1H-1,2,4-triazine-5-carboxylate is sourced from PubChem (CID 160877061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).