(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate

C9H9N3O3 — CID 135979790

IUPAC(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate
SMILESCC(=O)Oc1cc(C)n2nc[nH]c(=O)c12
InChIInChI=1S/C9H9N3O3/c1-5-3-7(15-6(2)13)8-9(14)10-4-11-12(5)8/h3-4H,1-2H3,(H,10,11,14)
InChIKeyOPJTUMGSZLJADS-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.26
Rot. Bonds1

About (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate

(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate (PubChem CID 135979790) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate.

Molecular Properties

Compound Name(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate
PubChem CID135979790
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate
SMILESCC(=O)Oc1cc(C)n2nc[nH]c(=O)c12
InChIInChI=1S/C9H9N3O3/c1-5-3-7(15-6(2)13)8-9(14)10-4-11-12(5)8/h3-4H,1-2H3,(H,10,11,14)
InChIKeyOPJTUMGSZLJADS-UHFFFAOYSA-N
XLogP0.26
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate?
The IUPAC name of (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate (CID 135979790) is (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate.
What is the SMILES notation for (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate?
The canonical SMILES for (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate is CC(=O)Oc1cc(C)n2nc[nH]c(=O)c12.
What is the InChIKey of (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate?
The InChIKey is OPJTUMGSZLJADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-5-3-7(15-6(2)13)8-9(14)10-4-11-12(5)8/h3-4H,1-2H3,(H,10,11,14).
What are the key properties of (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate?
(7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate has a molecular weight of 207.19 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) acetate is sourced from PubChem (CID 135979790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).