2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C12H22N4O — CID 66278815

IUPAC2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCCCCCCn1nc2n(c1=O)CCNC2
InChIInChI=1S/C12H22N4O/c1-2-3-4-5-6-8-16-12(17)15-9-7-13-10-11(15)14-16/h13H,2-10H2,1H3
InChIKeyGIXUQJLPFZQFLM-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.12
Rot. Bonds6

About 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66278815) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66278815
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCCCCCCn1nc2n(c1=O)CCNC2
InChIInChI=1S/C12H22N4O/c1-2-3-4-5-6-8-16-12(17)15-9-7-13-10-11(15)14-16/h13H,2-10H2,1H3
InChIKeyGIXUQJLPFZQFLM-UHFFFAOYSA-N
XLogP1.12
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)propanamide
CID 66274048
N-(3-methylbutan-2-yl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 66272560
2-[(5-methyloxolan-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 103142774
1-hexylpiperazin-2-one
CID 62311409
N-(3-methylbutyl)-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 66274256
N-cyclopentyl-2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 66272771
2-methyl-6,7,8,9-tetrahydropyrazino[2,1-c][1,2,4]triazine-3,4-dione
CID 146050065
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
2-[3-(propylamino)propyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155537
2-(5-hydroxypentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62937871
2-(4-bromobutyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62935776
(1-octadecylpiperazin-2-ylidene)methanone
CID 175240829

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66278815) is 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCCCCCCn1nc2n(c1=O)CCNC2.
What is the InChIKey of 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is GIXUQJLPFZQFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-3-4-5-6-8-16-12(17)15-9-7-13-10-11(15)14-16/h13H,2-10H2,1H3.
What are the key properties of 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 238.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66278815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).