ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate

C10H15N3O3 — CID 135625474

IUPACethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
SMILESCCCCc1nnc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C10H15N3O3/c1-3-5-6-7-11-9(14)8(13-12-7)10(15)16-4-2/h3-6H2,1-2H3,(H,11,12,14)
InChIKeyPJWYNRCTOSCZFU-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.68
Rot. Bonds5

About ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate

ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate (PubChem CID 135625474) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
PubChem CID135625474
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate
SMILESCCCCc1nnc(C(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C10H15N3O3/c1-3-5-6-7-11-9(14)8(13-12-7)10(15)16-4-2/h3-6H2,1-2H3,(H,11,12,14)
InChIKeyPJWYNRCTOSCZFU-UHFFFAOYSA-N
XLogP0.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
ethyl 3-(4-methylphenyl)-5-oxo-4H-1,2,4-triazine-6-carboxylate
CID 135449426
ethyl 6-oxo-2-propyl-1H-pyrimidine-5-carboxylate
CID 12901694
ethyl 2-methyl-5-tridecyl-1H-imidazole-4-carboxylate
CID 59079325
diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
ethyl 2-(butoxymethyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 89471593
ethyl 5-oxo-1,2-dihydrotriazole-4-carboxylate
CID 12937514
ethyl 5-hydroxy-2-methyl-6-oxo-1H-pyrimidine-4-carboxylate
CID 136655437
diethyl 5-propyl-1,2,4-triazine-3,6-dicarboxylate
CID 102379589
ethyl 2-butyl-4-phenylsulfanyl-1H-imidazole-5-carboxylate
CID 11833650
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate (CID 135625474) is ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate is CCCCc1nnc(C(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate?
The InChIKey is PJWYNRCTOSCZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-5-6-7-11-9(14)8(13-12-7)10(15)16-4-2/h3-6H2,1-2H3,(H,11,12,14).
What are the key properties of ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate?
ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-5-oxo-4H-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 135625474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).