2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide

C15H24N4O3 — CID 166311386

IUPAC2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide
SMILESCCCCCCCNC(=O)Cn1nc2n(c(=O)c1=O)CCC2
InChIInChI=1S/C15H24N4O3/c1-2-3-4-5-6-9-16-13(20)11-19-15(22)14(21)18-10-7-8-12(18)17-19/h2-11H2,1H3,(H,16,20)
InChIKeyHJVMOWHXQILVDT-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.44
Rot. Bonds8

About 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide

2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide (PubChem CID 166311386) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide.

Molecular Properties

Compound Name2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide
PubChem CID166311386
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide
SMILESCCCCCCCNC(=O)Cn1nc2n(c(=O)c1=O)CCC2
InChIInChI=1S/C15H24N4O3/c1-2-3-4-5-6-9-16-13(20)11-19-15(22)14(21)18-10-7-8-12(18)17-19/h2-11H2,1H3,(H,16,20)
InChIKeyHJVMOWHXQILVDT-UHFFFAOYSA-N
XLogP0.44
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclopentylpropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 38336541
N-hexyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29445219
N-dodecyl-2-pyrrolidin-1-ylacetamide
CID 11971610
dimethyl-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-tetradecylazanium
CID 121391981
N-dodecyl-2-piperidin-1-ylacetamide
CID 3064220
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
2-(azepan-1-yl)-N-pentylacetamide
CID 109006030
N-nonyl-2-(1-oxophthalazin-2-yl)acetamide
CID 46576898
N-hexyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519068
N-(2-hydroxypropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110886642
1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetamide
CID 75526882

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide?
The IUPAC name of 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide (CID 166311386) is 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide.
What is the SMILES notation for 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide?
The canonical SMILES for 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide is CCCCCCCNC(=O)Cn1nc2n(c(=O)c1=O)CCC2.
What is the InChIKey of 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide?
The InChIKey is HJVMOWHXQILVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-2-3-4-5-6-9-16-13(20)11-19-15(22)14(21)18-10-7-8-12(18)17-19/h2-11H2,1H3,(H,16,20).
What are the key properties of 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide?
2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide has a molecular weight of 308.38 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dioxo-7,8-dihydro-6H-pyrrolo[2,1-c][1,2,4]triazin-2-yl)-N-heptylacetamide is sourced from PubChem (CID 166311386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).