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

C13H12N4O4 — CID 934559

IUPACmethyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(-c3ccco3)[nH]n2c1=O
InChIInChI=1S/C13H12N4O4/c1-7-8(6-10(18)20-2)12(19)17-13(14-7)15-11(16-17)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyXCUSIKFZTPRIQN-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.70
Rot. Bonds3

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

methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 934559) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID934559
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Namemethyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(-c3ccco3)[nH]n2c1=O
InChIInChI=1S/C13H12N4O4/c1-7-8(6-10(18)20-2)12(19)17-13(14-7)15-11(16-17)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,14,15,16)
InChIKeyXCUSIKFZTPRIQN-UHFFFAOYSA-N
XLogP0.70
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 934559) is methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is COC(=O)Cc1c(C)nc2nc(-c3ccco3)[nH]n2c1=O.
What is the InChIKey of methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is XCUSIKFZTPRIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-7-8(6-10(18)20-2)12(19)17-13(14-7)15-11(16-17)9-4-3-5-21-9/h3-5H,6H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 288.26 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(furan-2-yl)-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 934559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).