2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

C14H14N4O3 — CID 136775595

IUPAC2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCCOc1nc2n(n1)C(=O)C(c1ccccc1C)C(=O)N2
InChIInChI=1S/C14H14N4O3/c1-3-21-14-16-13-15-11(19)10(12(20)18(13)17-14)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,15,16,17,19)
InChIKeyJVPABDPCFBMXPS-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.36
Rot. Bonds3

About 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (PubChem CID 136775595) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
PubChem CID136775595
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCCOc1nc2n(n1)C(=O)C(c1ccccc1C)C(=O)N2
InChIInChI=1S/C14H14N4O3/c1-3-21-14-16-13-15-11(19)10(12(20)18(13)17-14)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,15,16,17,19)
InChIKeyJVPABDPCFBMXPS-UHFFFAOYSA-N
XLogP1.36
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The IUPAC name of 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (CID 136775595) is 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.
What is the SMILES notation for 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The canonical SMILES for 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is CCOc1nc2n(n1)C(=O)C(c1ccccc1C)C(=O)N2.
What is the InChIKey of 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The InChIKey is JVPABDPCFBMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-3-21-14-16-13-15-11(19)10(12(20)18(13)17-14)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3,(H,15,16,17,19).
What are the key properties of 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione has a molecular weight of 286.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(2-methylphenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is sourced from PubChem (CID 136775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).