7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H16N6O — CID 82699252

IUPAC7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCc1cc(CC)n(-c2cc3n[nH]c(=O)n3c(C)n2)n1
InChIInChI=1S/C13H16N6O/c1-4-9-6-10(5-2)19(17-9)11-7-12-15-16-13(20)18(12)8(3)14-11/h6-7H,4-5H2,1-3H3,(H,16,20)
InChIKeyDYACGNSBTMLYNP-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.04
Rot. Bonds3

About 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 82699252) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID82699252
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCc1cc(CC)n(-c2cc3n[nH]c(=O)n3c(C)n2)n1
InChIInChI=1S/C13H16N6O/c1-4-9-6-10(5-2)19(17-9)11-7-12-15-16-13(20)18(12)8(3)14-11/h6-7H,4-5H2,1-3H3,(H,16,20)
InChIKeyDYACGNSBTMLYNP-UHFFFAOYSA-N
XLogP1.04
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 82699252) is 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCc1cc(CC)n(-c2cc3n[nH]c(=O)n3c(C)n2)n1.
What is the InChIKey of 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is DYACGNSBTMLYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-4-9-6-10(5-2)19(17-9)11-7-12-15-16-13(20)18(12)8(3)14-11/h6-7H,4-5H2,1-3H3,(H,16,20).
What are the key properties of 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 272.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-diethylpyrazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 82699252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).