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

C11H12N4O2 — CID 66277717

IUPAC7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(CC(=O)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H12N4O2/c1-6-12-8(4-9(16)7-2-3-7)5-10-13-14-11(17)15(6)10/h5,7H,2-4H2,1H3,(H,14,17)
InChIKeySMJUSVVGUQKKJT-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.25
Rot. Bonds3

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

7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66277717) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66277717
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(CC(=O)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H12N4O2/c1-6-12-8(4-9(16)7-2-3-7)5-10-13-14-11(17)15(6)10/h5,7H,2-4H2,1H3,(H,14,17)
InChIKeySMJUSVVGUQKKJT-UHFFFAOYSA-N
XLogP0.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66277717) is 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(CC(=O)C2CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SMJUSVVGUQKKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-6-12-8(4-9(16)7-2-3-7)5-10-13-14-11(17)15(6)10/h5,7H,2-4H2,1H3,(H,14,17).
What are the key properties of 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 232.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopropyl-2-oxoethyl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66277717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).