5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C17H11N5O3 — CID 118389290

IUPAC5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc2nc(-c3ccccn3)[nH]n12
InChIInChI=1S/C17H11N5O3/c23-15-8-12(10-4-5-13-14(7-10)25-9-24-13)19-17-20-16(21-22(15)17)11-3-1-2-6-18-11/h1-8H,9H2,(H,19,20,21)
InChIKeyUEGPBLAKXZDCTM-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.88
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118389290) has the molecular formula C17H11N5O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118389290
Molecular FormulaC17H11N5O3
Molecular Weight333.31 g/mol
Exact Mass333.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc3c(c2)OCO3)nc2nc(-c3ccccn3)[nH]n12
InChIInChI=1S/C17H11N5O3/c23-15-8-12(10-4-5-13-14(7-10)25-9-24-13)19-17-20-16(21-22(15)17)11-3-1-2-6-18-11/h1-8H,9H2,(H,19,20,21)
InChIKeyUEGPBLAKXZDCTM-UHFFFAOYSA-N
XLogP1.88
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118389290) is 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc3c(c2)OCO3)nc2nc(-c3ccccn3)[nH]n12.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UEGPBLAKXZDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3/c23-15-8-12(10-4-5-13-14(7-10)25-9-24-13)19-17-20-16(21-22(15)17)11-3-1-2-6-18-11/h1-8H,9H2,(H,19,20,21).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 333.31 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-2-pyridin-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118389290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).