methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate

C16H12N6O4 — CID 15730039

IUPACmethyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(N)n3nc(-c4ccco4)nc3n2)c1
InChIInChI=1S/C16H12N6O4/c1-24-13(23)9-4-2-5-10(8-9)26-16-19-14(17)22-15(20-16)18-12(21-22)11-6-3-7-25-11/h2-8H,1H3,(H2,17,18,19,20,21)
InChIKeyXVBLKCZPJNZJQY-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.94
Rot. Bonds4

About methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate

methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate (PubChem CID 15730039) has the molecular formula C16H12N6O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate
PubChem CID15730039
Molecular FormulaC16H12N6O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Namemethyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(Oc2nc(N)n3nc(-c4ccco4)nc3n2)c1
InChIInChI=1S/C16H12N6O4/c1-24-13(23)9-4-2-5-10(8-9)26-16-19-14(17)22-15(20-16)18-12(21-22)11-6-3-7-25-11/h2-8H,1H3,(H2,17,18,19,20,21)
InChIKeyXVBLKCZPJNZJQY-UHFFFAOYSA-N
XLogP1.94
TPSA130.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate (CID 15730039) is methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate is COC(=O)c1cccc(Oc2nc(N)n3nc(-c4ccco4)nc3n2)c1.
What is the InChIKey of methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate?
The InChIKey is XVBLKCZPJNZJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4/c1-24-13(23)9-4-2-5-10(8-9)26-16-19-14(17)22-15(20-16)18-12(21-22)11-6-3-7-25-11/h2-8H,1H3,(H2,17,18,19,20,21).
What are the key properties of methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate?
methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate has a molecular weight of 352.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]oxy]benzoate is sourced from PubChem (CID 15730039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).