5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C10H11N3O4 — CID 136619498

IUPAC5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1c(C2OC(C)O2)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H11N3O4/c1-5-16-10(17-5)6-3-13-7(8(6)15-2)9(14)11-4-12-13/h3-5,10H,1-2H3,(H,11,12,14)
InChIKeyOXGLMTAFBKCSSC-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.42
Rot. Bonds2

About 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 136619498) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID136619498
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCOc1c(C2OC(C)O2)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H11N3O4/c1-5-16-10(17-5)6-3-13-7(8(6)15-2)9(14)11-4-12-13/h3-5,10H,1-2H3,(H,11,12,14)
InChIKeyOXGLMTAFBKCSSC-UHFFFAOYSA-N
XLogP0.42
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 136619498) is 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1c(C2OC(C)O2)cn2nc[nH]c(=O)c12.
What is the InChIKey of 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OXGLMTAFBKCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-5-16-10(17-5)6-3-13-7(8(6)15-2)9(14)11-4-12-13/h3-5,10H,1-2H3,(H,11,12,14).
What are the key properties of 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 237.22 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-(4-methyl-1,3-dioxetan-2-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136619498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).