ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C12H15N3O3 — CID 135410235

IUPACethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2nc[nH]c(=O)c2c1C(C)C
InChIInChI=1S/C12H15N3O3/c1-4-18-12(17)8-5-15-10(9(8)7(2)3)11(16)13-6-14-15/h5-7H,4H2,1-3H3,(H,13,14,16)
InChIKeyVTASDCRFXWOYNX-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.32
Rot. Bonds3

About ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 135410235) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID135410235
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Nameethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCOC(=O)c1cn2nc[nH]c(=O)c2c1C(C)C
InChIInChI=1S/C12H15N3O3/c1-4-18-12(17)8-5-15-10(9(8)7(2)3)11(16)13-6-14-15/h5-7H,4H2,1-3H3,(H,13,14,16)
InChIKeyVTASDCRFXWOYNX-UHFFFAOYSA-N
XLogP1.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 135410235) is ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCOC(=O)c1cn2nc[nH]c(=O)c2c1C(C)C.
What is the InChIKey of ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is VTASDCRFXWOYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-18-12(17)8-5-15-10(9(8)7(2)3)11(16)13-6-14-15/h5-7H,4H2,1-3H3,(H,13,14,16).
What are the key properties of ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-5-propan-2-yl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 135410235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).