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

C13H11ClN4O2 — CID 665997

IUPAC6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H11ClN4O2/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-20-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyDGVXXCKNBVFFTB-UHFFFAOYSA-N
MW290.71 g/mol
LogP1.96
Rot. Bonds3

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

6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 665997) has the molecular formula C13H11ClN4O2 and a molecular weight of 290.71 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID665997
Molecular FormulaC13H11ClN4O2
Molecular Weight290.71 g/mol
Exact Mass290.06
IUPAC Name6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H11ClN4O2/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-20-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17)
InChIKeyDGVXXCKNBVFFTB-UHFFFAOYSA-N
XLogP1.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 665997) is 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(COc3ccccc3)[nH]n2c(=O)c1Cl.
What is the InChIKey of 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DGVXXCKNBVFFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2/c1-8-11(14)12(19)18-13(15-8)16-10(17-18)7-20-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16,17).
What are the key properties of 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 290.71 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-(phenoxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 665997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).