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

C12H22N4O — CID 114201457

IUPAC2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CC(C)Cn1nc2n(c1=O)CCNC2
InChIInChI=1S/C12H22N4O/c1-9(2)6-10(3)8-16-12(17)15-5-4-13-7-11(15)14-16/h9-10,13H,4-8H2,1-3H3
InChIKeyKPSQKTMGLJSXIR-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.83
Rot. Bonds4

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

2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 114201457) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID114201457
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)CC(C)Cn1nc2n(c1=O)CCNC2
InChIInChI=1S/C12H22N4O/c1-9(2)6-10(3)8-16-12(17)15-5-4-13-7-11(15)14-16/h9-10,13H,4-8H2,1-3H3
InChIKeyKPSQKTMGLJSXIR-UHFFFAOYSA-N
XLogP0.83
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

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Related Compounds

2-(3-aminopropyl)-2H,3H,5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridin-3-one
CID 39869105
4-Ethyl-1-methyl-3-(piperidin-4-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820476
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(2-methylpropyl)piperidine-1-carboxamide
CID 91905132
N-ethyl-3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 110196075
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N-(propan-2-YL)piperidine-1-carboxamide
CID 110196076
4-Ethyl-5-(piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 81488374
4-Cyclopentyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820415
4-Ethyl-1-methyl-3-(piperidin-3-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820416
1-Methyl-3-(piperidin-4-YL)-4-(propan-2-YL)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 86820475
3-(4-Ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-YL)-N~1~-propyltetrahydro-1(2H)-pyridinecarboxamide
CID 91905135
2-(2,2-difluoroethyl)-4-ethyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56722975
4-ethyl-2-(5-fluoropentyl)-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50984828

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 114201457) is 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)CC(C)Cn1nc2n(c1=O)CCNC2.
What is the InChIKey of 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is KPSQKTMGLJSXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)6-10(3)8-16-12(17)15-5-4-13-7-11(15)14-16/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(2,4-dimethylpentyl)-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 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 114201457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).