5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H14N4O2 — CID 665993

IUPAC5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C14H14N4O2/c1-9-10(2)15-14-16-12(17-18(14)13(9)19)8-20-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyHURLVWKYJOAVHG-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.61
Rot. Bonds3

About 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 665993) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID665993
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C14H14N4O2/c1-9-10(2)15-14-16-12(17-18(14)13(9)19)8-20-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyHURLVWKYJOAVHG-UHFFFAOYSA-N
XLogP1.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 665993) is 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HURLVWKYJOAVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-10(2)15-14-16-12(17-18(14)13(9)19)8-20-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 270.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 665993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).