1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

C17H22N6O — CID 112947003

IUPAC1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nncc(NCc3cccc(C)c3)n2)CC1
InChIInChI=1S/C17H22N6O/c1-13-4-3-5-15(10-13)11-18-16-12-19-21-17(20-16)23-8-6-22(7-9-23)14(2)24/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,20,21)
InChIKeyRPUCEVAYPKFNAC-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.46
Rot. Bonds4

About 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone

1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 112947003) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
PubChem CID112947003
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nncc(NCc3cccc(C)c3)n2)CC1
InChIInChI=1S/C17H22N6O/c1-13-4-3-5-15(10-13)11-18-16-12-19-21-17(20-16)23-8-6-22(7-9-23)14(2)24/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,20,21)
InChIKeyRPUCEVAYPKFNAC-UHFFFAOYSA-N
XLogP1.46
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
3-(azepan-1-yl)-N-[(3-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112948261
1-[4-[5-(propylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112938312
[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109280389
2-(4-acetylpiperazin-1-yl)-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 109254741
1-[4-[5-(prop-2-enylamino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112939499
ethyl 4-[5-(pyridin-4-ylmethylamino)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112952493
1-[4-[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326662
[6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109347052
1-[4-[4-(benzylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 54587266
1-[4-[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947154
4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946660

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone (CID 112947003) is 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nncc(NCc3cccc(C)c3)n2)CC1.
What is the InChIKey of 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is RPUCEVAYPKFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-13-4-3-5-15(10-13)11-18-16-12-19-21-17(20-16)23-8-6-22(7-9-23)14(2)24/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,20,21).
What are the key properties of 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone?
1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 326.40 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112947003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).