ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate

C7H11N3O3 — CID 123601285

IUPACethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)C1=NN(C)C(=O)NC1
InChIInChI=1S/C7H11N3O3/c1-3-13-6(11)5-4-8-7(12)10(2)9-5/h3-4H2,1-2H3,(H,8,12)
InChIKeyGPDCOYMNOVDUSL-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.44
Rot. Bonds2

About ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate

ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate (PubChem CID 123601285) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate
PubChem CID123601285
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Nameethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)C1=NN(C)C(=O)NC1
InChIInChI=1S/C7H11N3O3/c1-3-13-6(11)5-4-8-7(12)10(2)9-5/h3-4H2,1-2H3,(H,8,12)
InChIKeyGPDCOYMNOVDUSL-UHFFFAOYSA-N
XLogP-0.44
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate (CID 123601285) is ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate is CCOC(=O)C1=NN(C)C(=O)NC1.
What is the InChIKey of ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate?
The InChIKey is GPDCOYMNOVDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-3-13-6(11)5-4-8-7(12)10(2)9-5/h3-4H2,1-2H3,(H,8,12).
What are the key properties of ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate?
ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-4,5-dihydro-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 123601285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).