ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C13H18N4O3 — CID 71561579

IUPACethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCn1cc(C(=O)OCC)c(=O)n2ncnc12
InChIInChI=1S/C13H18N4O3/c1-3-5-6-7-16-8-10(12(19)20-4-2)11(18)17-13(16)14-9-15-17/h8-9H,3-7H2,1-2H3
InChIKeyGVKRMBSOQPNTOQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.26
Rot. Bonds6

About ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 71561579) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID71561579
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nameethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCn1cc(C(=O)OCC)c(=O)n2ncnc12
InChIInChI=1S/C13H18N4O3/c1-3-5-6-7-16-8-10(12(19)20-4-2)11(18)17-13(16)14-9-15-17/h8-9H,3-7H2,1-2H3
InChIKeyGVKRMBSOQPNTOQ-UHFFFAOYSA-N
XLogP1.26
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 71561579) is ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCn1cc(C(=O)OCC)c(=O)n2ncnc12.
What is the InChIKey of ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GVKRMBSOQPNTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-5-6-7-16-8-10(12(19)20-4-2)11(18)17-13(16)14-9-15-17/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71561579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).