2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate

C16H16N4O3 — CID 6457973

IUPAC2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O
InChIInChI=1S/C16H16N4O3/c1-10-13(8-9-23-11(2)21)15(22)20-16(17-10)18-14(19-20)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyBFRHMQZEDRNNKO-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.50
Rot. Bonds4

About 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate

2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate (PubChem CID 6457973) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate
PubChem CID6457973
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O
InChIInChI=1S/C16H16N4O3/c1-10-13(8-9-23-11(2)21)15(22)20-16(17-10)18-14(19-20)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18,19)
InChIKeyBFRHMQZEDRNNKO-UHFFFAOYSA-N
XLogP1.50
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate?
The IUPAC name of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate (CID 6457973) is 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate.
What is the SMILES notation for 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate?
The canonical SMILES for 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate is CC(=O)OCCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O.
What is the InChIKey of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate?
The InChIKey is BFRHMQZEDRNNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-10-13(8-9-23-11(2)21)15(22)20-16(17-10)18-14(19-20)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate?
2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate has a molecular weight of 312.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethyl acetate is sourced from PubChem (CID 6457973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).