ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

C9H9N3O3 — CID 135742068

IUPACethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1ccn2nc[nH]c(=O)c12
InChIInChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-4-12-7(6)8(13)10-5-11-12/h3-5H,2H2,1H3,(H,10,11,13)
InChIKeyGYDOJMZSFWNSFO-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.20
Rot. Bonds2

About ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate

ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (PubChem CID 135742068) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
PubChem CID135742068
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Nameethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate
SMILESCCOC(=O)c1ccn2nc[nH]c(=O)c12
InChIInChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-4-12-7(6)8(13)10-5-11-12/h3-5H,2H2,1H3,(H,10,11,13)
InChIKeyGYDOJMZSFWNSFO-UHFFFAOYSA-N
XLogP0.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The IUPAC name of ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate (CID 135742068) is ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The canonical SMILES for ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is CCOC(=O)c1ccn2nc[nH]c(=O)c12.
What is the InChIKey of ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
The InChIKey is GYDOJMZSFWNSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-2-15-9(14)6-3-4-12-7(6)8(13)10-5-11-12/h3-5H,2H2,1H3,(H,10,11,13).
What are the key properties of ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate?
ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate has a molecular weight of 207.19 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-5-carboxylate is sourced from PubChem (CID 135742068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).