[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate

C14H12ClN5O3 — CID 118594640

IUPAC[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate
SMILESCC(=O)Oc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C14H12ClN5O3/c1-8-5-12(22)20-14(17-13(18-20)23-9(2)21)19(8)7-10-3-4-11(15)16-6-10/h3-6H,7H2,1-2H3
InChIKeyOOAZVIROQAYJFT-UHFFFAOYSA-N
MW333.74 g/mol
LogP1.22
Rot. Bonds3

About [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate

[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate (PubChem CID 118594640) has the molecular formula C14H12ClN5O3 and a molecular weight of 333.74 g/mol. Its IUPAC name is [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate.

Molecular Properties

Compound Name[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate
PubChem CID118594640
Molecular FormulaC14H12ClN5O3
Molecular Weight333.74 g/mol
Exact Mass333.06
IUPAC Name[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate
SMILESCC(=O)Oc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C14H12ClN5O3/c1-8-5-12(22)20-14(17-13(18-20)23-9(2)21)19(8)7-10-3-4-11(15)16-6-10/h3-6H,7H2,1-2H3
InChIKeyOOAZVIROQAYJFT-UHFFFAOYSA-N
XLogP1.22
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(6-chloro-3-pyridinyl)methyl]-2-(methoxymethoxy)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118589452
4-[(6-chloro-3-pyridinyl)methyl]-2-[methoxymethyl(methyl)amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594592
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(3,3,3-trifluoropropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594580
4-[(6-chloro-3-pyridinyl)methyl]-3-ethyl-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594692
4-[(6-chloro-3-pyridinyl)methyl]-2-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594778
2-butan-2-ylsulfonyl-4-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594877
[1-[(6-chloro-3-pyridinyl)methyl]-5-methylpyrrol-3-yl] hydrogen carbonate
CID 87377478
(E)-4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-propan-2-yloxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
CID 118594663
4-[(6-chloro-3-pyridinyl)methyl]-5-ethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-one
CID 118594770
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-(4-nitrophenoxy)pyrazolo[1,5-a]pyrimidin-7-one
CID 118594868
4-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 118594854
4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-N-phenoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-imine
CID 123921806

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate?
The IUPAC name of [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate (CID 118594640) is [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate.
What is the SMILES notation for [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate?
The canonical SMILES for [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate is CC(=O)Oc1nc2n(Cc3ccc(Cl)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate?
The InChIKey is OOAZVIROQAYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3/c1-8-5-12(22)20-14(17-13(18-20)23-9(2)21)19(8)7-10-3-4-11(15)16-6-10/h3-6H,7H2,1-2H3.
What are the key properties of [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate?
[4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate has a molecular weight of 333.74 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-3-pyridinyl)methyl]-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl] acetate is sourced from PubChem (CID 118594640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).