(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane

C10H19N3O2 — CID 145080399

IUPAC(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
SMILESCC.CC(=O)[C@@H]1CCN2CCNC(=O)N12
InChIInChI=1S/C8H13N3O2.C2H6/c1-6(12)7-2-4-10-5-3-9-8(13)11(7)10;1-2/h7H,2-5H2,1H3,(H,9,13);1-2H3/t7-;/m0./s1
InChIKeyYSIFTLQOCJJVNL-FJXQXJEOSA-N
MW213.28 g/mol
LogP0.62
Rot. Bonds1

About (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane

(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane (PubChem CID 145080399) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane.

Molecular Properties

Compound Name(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
PubChem CID145080399
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
SMILESCC.CC(=O)[C@@H]1CCN2CCNC(=O)N12
InChIInChI=1S/C8H13N3O2.C2H6/c1-6(12)7-2-4-10-5-3-9-8(13)11(7)10;1-2/h7H,2-5H2,1H3,(H,9,13);1-2H3/t7-;/m0./s1
InChIKeyYSIFTLQOCJJVNL-FJXQXJEOSA-N
XLogP0.62
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane with MolForge

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Related Compounds

(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one
CID 145080400
8-acetyl-2-methyl-4,6,7,8-tetrahydro-3H-pyrazolo[1,2-a][1,2,4]triazin-1-one;ethane
CID 144912412
(6S)-3-acetyl-6-(methylamino)-2,3,6,7,8,9-hexahydro-1H-pyrazolo[1,2-a]diazepin-5-one
CID 163449564
3-acetyl-6-(methylamino)-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]pyridazin-5-one;3-acetyl-6-(methylamino)-2,3,6,7-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-5,8-dione
CID 158921445
(4S,7S)-4-acetyl-7-(methylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59961015
1-methylimidazolidin-2-one;propan-2-one
CID 175161965
(10S)-10-acetyl-2-hydroxy-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-1,5-dione
CID 59960958
5-acetyl-1-methylpyrrolidin-3-one;ethane
CID 142036222
ethane;1-(1-methylpiperazin-2-yl)ethanone
CID 142036342
(2-oxoimidazolidin-1-yl) 2-methylbut-2-enoate
CID 175211358
1-ethylimidazolidin-2-one;2-methylprop-2-enamide
CID 66716042
4-acetyl-3-methylpiperazin-2-one
CID 13190467

Frequently Asked Questions

What is the IUPAC name of (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
The IUPAC name of (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane (CID 145080399) is (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane.
What is the SMILES notation for (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
The canonical SMILES for (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane is CC.CC(=O)[C@@H]1CCN2CCNC(=O)N12.
What is the InChIKey of (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
The InChIKey is YSIFTLQOCJJVNL-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H13N3O2.C2H6/c1-6(12)7-2-4-10-5-3-9-8(13)11(7)10;1-2/h7H,2-5H2,1H3,(H,9,13);1-2H3/t7-;/m0./s1.
What are the key properties of (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane?
(8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane has a molecular weight of 213.28 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-acetyl-2,3,4,6,7,8-hexahydropyrazolo[1,2-a][1,2,4]triazin-1-one;ethane is sourced from PubChem (CID 145080399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).