5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one

C13H16N4O3 — CID 20995208

IUPAC5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one
SMILESCCOc1ccc(Nc2cn[nH]c(=O)n2)cc1OCC
InChIInChI=1S/C13H16N4O3/c1-3-19-10-6-5-9(7-11(10)20-4-2)15-12-8-14-17-13(18)16-12/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18)
InChIKeyNZCMCOIBAQAAQL-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.71
Rot. Bonds6

About 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one

5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one (PubChem CID 20995208) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one
PubChem CID20995208
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one
SMILESCCOc1ccc(Nc2cn[nH]c(=O)n2)cc1OCC
InChIInChI=1S/C13H16N4O3/c1-3-19-10-6-5-9(7-11(10)20-4-2)15-12-8-14-17-13(18)16-12/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18)
InChIKeyNZCMCOIBAQAAQL-UHFFFAOYSA-N
XLogP1.71
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-ethoxyanilino)-2H-1,2,4-triazin-3-one
CID 22694039
N-(3,4-diethoxyphenyl)-6-fluoropyrimidin-4-amine
CID 115416312
2,5-dichloro-N-(3,4-diethoxyphenyl)pyrimidin-4-amine
CID 79639325
5-N-(3,4-diethoxyphenyl)pyridine-3,5-diamine
CID 104532247
4-N-(3,4-diethoxyphenyl)-5-methylpyrimidine-2,4-diamine
CID 80769404
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
3-bromo-2-N-(3,4-diethoxyphenyl)pyridine-2,5-diamine
CID 79530694
5-bromo-N-(3,4-diethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 64624289
4-[3-(aminomethyl)-4-ethoxyanilino]-2-methyl-1H-pyrimidin-6-one
CID 137008443
N-(3,4-diethoxyphenyl)-N'-(6-methyl-2-pyridinyl)oxamide
CID 108519873
N-(3,4-diethoxyphenyl)-2-sulfanylacetamide
CID 60650095
5-(2,6-difluorophenyl)-N-(3-ethoxy-4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90105224

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one (CID 20995208) is 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one is CCOc1ccc(Nc2cn[nH]c(=O)n2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one?
The InChIKey is NZCMCOIBAQAAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-19-10-6-5-9(7-11(10)20-4-2)15-12-8-14-17-13(18)16-12/h5-8H,3-4H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one?
5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one has a molecular weight of 276.30 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyanilino)-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 20995208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).