2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

C6H6N4O3 — CID 136773887

IUPAC2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCOc1nc2n(n1)C(=O)CC(=O)N2
InChIInChI=1S/C6H6N4O3/c1-13-6-8-5-7-3(11)2-4(12)10(5)9-6/h2H2,1H3,(H,7,8,9,11)
InChIKeyLMWXPRKFTPJEIJ-UHFFFAOYSA-N
MW182.14 g/mol
LogP-0.73
Rot. Bonds1

About 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione

2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (PubChem CID 136773887) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
PubChem CID136773887
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione
SMILESCOc1nc2n(n1)C(=O)CC(=O)N2
InChIInChI=1S/C6H6N4O3/c1-13-6-8-5-7-3(11)2-4(12)10(5)9-6/h2H2,1H3,(H,7,8,9,11)
InChIKeyLMWXPRKFTPJEIJ-UHFFFAOYSA-N
XLogP-0.73
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-0.73
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-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The IUPAC name of 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione (CID 136773887) is 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione.
What is the SMILES notation for 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The canonical SMILES for 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is COc1nc2n(n1)C(=O)CC(=O)N2.
What is the InChIKey of 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
The InChIKey is LMWXPRKFTPJEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-13-6-8-5-7-3(11)2-4(12)10(5)9-6/h2H2,1H3,(H,7,8,9,11).
What are the key properties of 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione?
2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione has a molecular weight of 182.14 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dione is sourced from PubChem (CID 136773887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).