5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H12N4O3 — CID 74221888

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc4c(c3)OCCO4)cc(=O)n2[nH]1
InChIInChI=1S/C14H12N4O3/c1-8-15-14-16-10(7-13(19)18(14)17-8)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)
InChIKeyLMTNHFVRJDZERY-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.16
Rot. Bonds1

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 74221888) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID74221888
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(-c3ccc4c(c3)OCCO4)cc(=O)n2[nH]1
InChIInChI=1S/C14H12N4O3/c1-8-15-14-16-10(7-13(19)18(14)17-8)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)
InChIKeyLMTNHFVRJDZERY-UHFFFAOYSA-N
XLogP1.16
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 74221888) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(-c3ccc4c(c3)OCCO4)cc(=O)n2[nH]1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LMTNHFVRJDZERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8-15-14-16-10(7-13(19)18(14)17-8)9-2-3-11-12(6-9)21-5-4-20-11/h2-3,6-7H,4-5H2,1H3,(H,15,16,17).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 284.28 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 74221888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).