7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C12H16N4O2 — CID 146072827

IUPAC7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESC#CCCCC(=O)N1CCn2c(nn(C)c2=O)C1
InChIInChI=1S/C12H16N4O2/c1-3-4-5-6-11(17)15-7-8-16-10(9-15)13-14(2)12(16)18/h1H,4-9H2,2H3
InChIKeyHQMHKHCZJFLGGB-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.27
Rot. Bonds3

About 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 146072827) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID146072827
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESC#CCCCC(=O)N1CCn2c(nn(C)c2=O)C1
InChIInChI=1S/C12H16N4O2/c1-3-4-5-6-11(17)15-7-8-16-10(9-15)13-14(2)12(16)18/h1H,4-9H2,2H3
InChIKeyHQMHKHCZJFLGGB-UHFFFAOYSA-N
XLogP-0.27
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 155880577
4-bromo-N-[3-(2-methyl-3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-oxopropyl]benzenesulfonamide
CID 71906321
1-(4-ethylpiperidin-1-yl)hex-5-yn-1-one
CID 89040804
7-[2-(1-acetylpiperidin-4-yl)acetyl]-2-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922402
1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pentan-1-one
CID 110722392
1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966
2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
CID 114028499
1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
CID 87057862
2-methyl-7-[3-methyl-5-(methylamino)-1,2-thiazole-4-carbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 75393963
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
1-(4-pent-4-ynylpiperazin-1-yl)ethanone
CID 115872696
1-pent-4-ynoylpiperidin-4-one
CID 131153334

Frequently Asked Questions

What is the IUPAC name of 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 146072827) is 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is C#CCCCC(=O)N1CCn2c(nn(C)c2=O)C1.
What is the InChIKey of 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HQMHKHCZJFLGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-4-5-6-11(17)15-7-8-16-10(9-15)13-14(2)12(16)18/h1H,4-9H2,2H3.
What are the key properties of 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 248.29 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hex-5-ynoyl-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 146072827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).